 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Cis_Neu_CuCl_noPCM.com
 Output=ala_RR_Cis_Neu_CuCl_noPCM.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-31541.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     31543.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                22-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) Opt=(m
 odredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,71=2,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Jul 22 09:59:42 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------------
 Alanine_RR_Cis_Neu_CuCl_noPCM
 -----------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -3.52297   0.36106   2.62966 
 C                    -3.95704   0.83839   1.23781 
 H                    -3.18531  -0.69651   2.58754 
 H                    -4.37961   0.41539   3.3348 
 H                    -2.70395   0.99899   3.02586 
 C                    -2.85072   0.75212   0.19741 
 O                    -3.1066    1.06428  -0.95493 
 O                    -1.59475   0.33687   0.48515 
 H                    -1.2993    0.07156   1.36515 
 N                    -4.44122   2.21778   1.32636 
 H                    -4.79022   0.18007   0.90283 
 H                    -5.31331   2.71628   1.06381 
 H                    -5.07964   1.90501   2.1795 
 H                    -5.56749   5.44201  -1.62365 
 C                    -6.31155   4.3769   -2.30011 
 H                    -8.07899   5.63006  -2.8768 
 H                    -6.50362   6.37326  -3.30898 
 C                    -7.00523   5.41346  -3.06138 
 H                    -7.68614   3.88152  -1.88904 
 O                    -4.51565   2.86603  -2.48783 
 C                    -5.05041   3.84224  -3.1882 
 N                    -6.61272   3.40943  -0.98212 
 H                    -7.81605   3.24912  -0.67653 
 O                    -4.72896   3.62692  -4.56742 
 H                    -6.93302   4.72026  -3.92685 
 H                    -5.45698   3.34039  -5.40527 
 Cu                   -4.77328   2.33559  -0.85354 
 Cl                   -5.93522   0.90443  -1.24151 
 
 Add virtual bond connecting atoms H26        and O24        Dist= 2.17D+00.
 Add virtual bond connecting atoms H23        and N22        Dist= 2.37D+00.
 Add virtual bond connecting atoms C15        and H19        Dist= 2.87D+00.
 Add virtual bond connecting atoms N22        and H19        Dist= 2.80D+00.
 Add virtual bond connecting atoms H23        and H19        Dist= 2.60D+00.
 Add virtual bond connecting atoms C15        and H14        Dist= 2.77D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12          16          16           1          14
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  15.9949146  15.9949146   1.0078250  14.0030740
 NucSpn=           0           0           1           1           1           0           0           0           1           2
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460   0.4037610
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   8.0000000   8.0000000   1.0000000   7.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1          12           1           1          12           1          16
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146
 NucSpn=           1           1           1           1           0           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=          12          14           1          16           1           1          63          35
 AtmWgt=  12.0000000  14.0030740   1.0078250  15.9949146   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           0           2           1           0           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    0.0000000   0.4037610   2.7928460   0.0000000   2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   6.0000000   7.0000000   1.0000000   8.0000000   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Thu Jul 22 09:59:43 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5341         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.111          calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.1109         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.1112         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5211         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.4646         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.1135         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.221          calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.3538         calculate D2E/DX2 analytically  !
 ! R10   R(7,27)                 2.0986         calculate D2E/DX2 analytically  !
 ! R11   R(8,9)                  0.9654         calculate D2E/DX2 analytically  !
 ! R12   R(10,12)                1.0383         calculate D2E/DX2 analytically  !
 ! R13   R(10,13)                1.1105         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.4648         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.4612         calculate D2E/DX2 analytically  !
 ! R16   R(15,19)                1.5179         calculate D2E/DX2 analytically  !
 ! R17   R(15,21)                1.6325         calculate D2E/DX2 analytically  !
 ! R18   R(15,22)                1.6625         calculate D2E/DX2 analytically  !
 ! R19   R(16,18)                1.1108         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.1109         calculate D2E/DX2 analytically  !
 ! R21   R(18,25)                1.1112         calculate D2E/DX2 analytically  !
 ! R22   R(19,22)                1.4824         calculate D2E/DX2 analytically  !
 ! R23   R(19,23)                1.3737         calculate D2E/DX2 analytically  !
 ! R24   R(20,21)                1.3151         calculate D2E/DX2 analytically  !
 ! R25   R(20,27)                1.7374         calculate D2E/DX2 analytically  !
 ! R26   R(21,24)                1.4325         calculate D2E/DX2 analytically  !
 ! R27   R(22,23)                1.2518         calculate D2E/DX2 analytically  !
 ! R28   R(22,27)                2.1338         calculate D2E/DX2 analytically  !
 ! R29   R(24,26)                1.1463         calculate D2E/DX2 analytically  !
 ! R30   R(27,28)                1.8838         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              110.3521         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.0289         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              110.6964         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              107.7583         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              109.6337         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              108.2995         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              113.3975         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             109.3739         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             107.5003         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,10)             109.5854         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,11)             107.7538         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            109.127          calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              118.5936         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              123.1466         calculate D2E/DX2 analytically  !
 ! A15   A(7,6,8)              118.2583         calculate D2E/DX2 analytically  !
 ! A16   A(6,7,27)             106.0044         calculate D2E/DX2 analytically  !
 ! A17   A(6,8,9)              124.1906         calculate D2E/DX2 analytically  !
 ! A18   A(2,10,12)            135.6104         calculate D2E/DX2 analytically  !
 ! A19   A(2,10,13)             88.352          calculate D2E/DX2 analytically  !
 ! A20   A(12,10,13)            81.1769         calculate D2E/DX2 analytically  !
 ! A21   A(14,15,18)            88.0471         calculate D2E/DX2 analytically  !
 ! A22   A(14,15,19)           124.9077         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,21)            95.5642         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,22)            98.5722         calculate D2E/DX2 analytically  !
 ! A25   A(18,15,19)            86.7148         calculate D2E/DX2 analytically  !
 ! A26   A(18,15,21)           108.3999         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,22)           137.7186         calculate D2E/DX2 analytically  !
 ! A28   A(19,15,21)           137.7356         calculate D2E/DX2 analytically  !
 ! A29   A(21,15,22)           112.3733         calculate D2E/DX2 analytically  !
 ! A30   A(15,18,16)           120.7061         calculate D2E/DX2 analytically  !
 ! A31   A(15,18,17)           120.9738         calculate D2E/DX2 analytically  !
 ! A32   A(15,18,25)            86.1234         calculate D2E/DX2 analytically  !
 ! A33   A(16,18,17)           107.7599         calculate D2E/DX2 analytically  !
 ! A34   A(16,18,25)           108.2927         calculate D2E/DX2 analytically  !
 ! A35   A(17,18,25)           109.6355         calculate D2E/DX2 analytically  !
 ! A36   A(15,19,23)           118.3557         calculate D2E/DX2 analytically  !
 ! A37   A(21,20,27)           131.8577         calculate D2E/DX2 analytically  !
 ! A38   A(15,21,20)           105.5173         calculate D2E/DX2 analytically  !
 ! A39   A(15,21,24)           138.2774         calculate D2E/DX2 analytically  !
 ! A40   A(20,21,24)           108.0555         calculate D2E/DX2 analytically  !
 ! A41   A(15,22,23)           116.244          calculate D2E/DX2 analytically  !
 ! A42   A(15,22,27)           100.6302         calculate D2E/DX2 analytically  !
 ! A43   A(19,22,27)           145.2176         calculate D2E/DX2 analytically  !
 ! A44   A(23,22,27)           138.5456         calculate D2E/DX2 analytically  !
 ! A45   A(21,24,26)           126.7826         calculate D2E/DX2 analytically  !
 ! A46   A(7,27,20)             91.2457         calculate D2E/DX2 analytically  !
 ! A47   A(7,27,28)             91.1275         calculate D2E/DX2 analytically  !
 ! A48   A(20,27,22)            85.2678         calculate D2E/DX2 analytically  !
 ! A49   A(20,27,28)            97.451          calculate D2E/DX2 analytically  !
 ! A50   A(22,27,28)            80.6891         calculate D2E/DX2 analytically  !
 ! A51   L(7,27,22,20,-1)      176.5135         calculate D2E/DX2 analytically  !
 ! A52   L(7,27,22,20,-2)      171.2477         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)            -59.3177         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)           178.0449         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)            59.6816         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)           -178.0997         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)            59.263          calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           -59.1004         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)             62.2323         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)           -60.405          calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)          -178.7684         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)            177.4657         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)             -2.0957         calculate D2E/DX2 analytically  !
 ! D12   D(10,2,6,7)           -60.0141         calculate D2E/DX2 analytically  !
 ! D13   D(10,2,6,8)           120.4246         calculate D2E/DX2 analytically  !
 ! D14   D(11,2,6,7)            58.6121         calculate D2E/DX2 analytically  !
 ! D15   D(11,2,6,8)          -120.9493         calculate D2E/DX2 analytically  !
 ! D16   D(1,2,10,12)         -125.0962         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,10,13)          -49.4996         calculate D2E/DX2 analytically  !
 ! D18   D(6,2,10,12)          110.0205         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,10,13)         -174.3829         calculate D2E/DX2 analytically  !
 ! D20   D(11,2,10,12)          -7.7517         calculate D2E/DX2 analytically  !
 ! D21   D(11,2,10,13)          67.8449         calculate D2E/DX2 analytically  !
 ! D22   D(2,6,7,27)            22.9921         calculate D2E/DX2 analytically  !
 ! D23   D(8,6,7,27)          -157.4248         calculate D2E/DX2 analytically  !
 ! D24   D(2,6,8,9)             -0.5309         calculate D2E/DX2 analytically  !
 ! D25   D(7,6,8,9)            179.9064         calculate D2E/DX2 analytically  !
 ! D26   D(6,7,27,20)          165.1093         calculate D2E/DX2 analytically  !
 ! D27   D(6,7,27,28)          -97.4118         calculate D2E/DX2 analytically  !
 ! D28   D(14,15,18,16)       -109.7157         calculate D2E/DX2 analytically  !
 ! D29   D(14,15,18,17)         30.6609         calculate D2E/DX2 analytically  !
 ! D30   D(14,15,18,25)        141.2796         calculate D2E/DX2 analytically  !
 ! D31   D(19,15,18,16)         15.4181         calculate D2E/DX2 analytically  !
 ! D32   D(19,15,18,17)        155.7947         calculate D2E/DX2 analytically  !
 ! D33   D(19,15,18,25)        -93.5865         calculate D2E/DX2 analytically  !
 ! D34   D(21,15,18,16)        155.0688         calculate D2E/DX2 analytically  !
 ! D35   D(21,15,18,17)        -64.5546         calculate D2E/DX2 analytically  !
 ! D36   D(21,15,18,25)         46.0641         calculate D2E/DX2 analytically  !
 ! D37   D(22,15,18,16)         -9.102          calculate D2E/DX2 analytically  !
 ! D38   D(22,15,18,17)        131.2746         calculate D2E/DX2 analytically  !
 ! D39   D(22,15,18,25)       -118.1067         calculate D2E/DX2 analytically  !
 ! D40   D(14,15,19,23)        -65.7308         calculate D2E/DX2 analytically  !
 ! D41   D(18,15,19,23)       -151.0458         calculate D2E/DX2 analytically  !
 ! D42   D(21,15,19,23)         94.9415         calculate D2E/DX2 analytically  !
 ! D43   D(14,15,21,20)         93.6664         calculate D2E/DX2 analytically  !
 ! D44   D(14,15,21,24)       -123.7063         calculate D2E/DX2 analytically  !
 ! D45   D(18,15,21,20)       -176.5443         calculate D2E/DX2 analytically  !
 ! D46   D(18,15,21,24)        -33.917          calculate D2E/DX2 analytically  !
 ! D47   D(19,15,21,20)        -70.5083         calculate D2E/DX2 analytically  !
 ! D48   D(19,15,21,24)         72.119          calculate D2E/DX2 analytically  !
 ! D49   D(22,15,21,20)         -7.9907         calculate D2E/DX2 analytically  !
 ! D50   D(22,15,21,24)        134.6366         calculate D2E/DX2 analytically  !
 ! D51   D(14,15,22,23)        117.0073         calculate D2E/DX2 analytically  !
 ! D52   D(14,15,22,27)        -82.4749         calculate D2E/DX2 analytically  !
 ! D53   D(18,15,22,23)         20.43           calculate D2E/DX2 analytically  !
 ! D54   D(18,15,22,27)       -179.0522         calculate D2E/DX2 analytically  !
 ! D55   D(21,15,22,23)       -143.316          calculate D2E/DX2 analytically  !
 ! D56   D(21,15,22,27)         17.2018         calculate D2E/DX2 analytically  !
 ! D57   D(27,20,21,15)        -10.8634         calculate D2E/DX2 analytically  !
 ! D58   D(27,20,21,24)       -165.7194         calculate D2E/DX2 analytically  !
 ! D59   D(21,20,27,7)        -169.5905         calculate D2E/DX2 analytically  !
 ! D60   D(21,20,27,22)         19.1618         calculate D2E/DX2 analytically  !
 ! D61   D(21,20,27,28)         99.1091         calculate D2E/DX2 analytically  !
 ! D62   D(15,21,24,26)        -30.7559         calculate D2E/DX2 analytically  !
 ! D63   D(20,21,24,26)        111.2802         calculate D2E/DX2 analytically  !
 ! D64   D(15,22,27,20)        -17.3258         calculate D2E/DX2 analytically  !
 ! D65   D(15,22,27,28)       -115.6881         calculate D2E/DX2 analytically  !
 ! D66   D(19,22,27,20)         28.9325         calculate D2E/DX2 analytically  !
 ! D67   D(19,22,27,28)        -69.4297         calculate D2E/DX2 analytically  !
 ! D68   D(23,22,27,20)        135.8118         calculate D2E/DX2 analytically  !
 ! D69   D(23,22,27,28)         37.4495         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    161 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 09:59:43 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.522970    0.361060    2.629660
      2          6           0       -3.957040    0.838390    1.237810
      3          1           0       -3.185310   -0.696510    2.587540
      4          1           0       -4.379610    0.415390    3.334800
      5          1           0       -2.703950    0.998990    3.025860
      6          6           0       -2.850720    0.752120    0.197410
      7          8           0       -3.106600    1.064280   -0.954930
      8          8           0       -1.594750    0.336870    0.485150
      9          1           0       -1.299300    0.071560    1.365150
     10          7           0       -4.441220    2.217780    1.326360
     11          1           0       -4.790220    0.180070    0.902830
     12          1           0       -5.313310    2.716280    1.063810
     13          1           0       -5.079640    1.905010    2.179500
     14          1           0       -5.567490    5.442010   -1.623650
     15          6           0       -6.311550    4.376900   -2.300110
     16          1           0       -8.078990    5.630060   -2.876800
     17          1           0       -6.503620    6.373260   -3.308980
     18          6           0       -7.005230    5.413460   -3.061380
     19          1           0       -7.686140    3.881520   -1.889040
     20          8           0       -4.515650    2.866030   -2.487830
     21          6           0       -5.050410    3.842240   -3.188200
     22          7           0       -6.612720    3.409430   -0.982120
     23          1           0       -7.816050    3.249120   -0.676530
     24          8           0       -4.728960    3.626920   -4.567420
     25          1           0       -6.933020    4.720260   -3.926850
     26          1           0       -5.456980    3.340390   -5.405270
     27         29           0       -4.773280    2.335590   -0.853540
     28         17           0       -5.935220    0.904430   -1.241510
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.534114   0.000000
     3  H    1.110965   2.184778   0.000000
     4  H    1.110858   2.180564   1.794734   0.000000
     5  H    1.111181   2.189326   1.816192   1.801074   0.000000
     6  C    2.553564   1.521124   2.814818   3.506295   2.842994
     7  O    3.676570   2.362707   3.956725   4.521437   4.001635
     8  O    2.884015   2.529512   2.831572   3.985237   2.850252
     9  H    2.574394   2.769084   2.375122   3.672336   2.364556
    10  N    2.447281   1.464578   3.414816   2.699303   2.718797
    11  H    2.149563   1.113457   2.486438   2.477590   3.087136
    12  H    3.347277   2.322975   4.300846   3.365009   3.688832
    13  H    2.238224   1.812371   3.243900   2.010902   2.679758
    14  H    6.934462   5.654628   7.816030   7.159902   7.039761
    15  C    6.943038   5.530068   7.707269   7.153892   7.265742
    16  H    8.879233   7.541922   9.686723   8.914156   9.229261
    17  H    8.960930   7.602181   9.785795   9.173192   9.135123
    18  C    8.369039   6.978951   9.156081   8.531454   8.662739
    19  H    7.081262   5.739688   7.826596   7.087715   7.568847
    20  O    5.783510   4.278290   6.341993   6.318794   6.096628
    21  C    6.949761   5.459683   7.578788   7.398838   7.225267
    22  N    5.646598   4.311725   6.430269   5.708490   6.095294
    23  H    6.140221   4.936423   6.904050   5.994157   6.701070
    24  O    7.994887   6.486328   8.501080   8.537040   8.286410
    25  H    8.580145   7.113303   9.264125   8.819488   8.948355
    26  H    8.785039   7.255366   9.238077   9.279287   9.173074
    27  Cu   4.194607   2.698444   4.853484   4.624320   4.595473
    28  Cl   4.593491   3.172473   4.978618   4.858158   5.353550
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220986   0.000000
     8  O    1.353768   2.211028   0.000000
     9  H    2.057591   3.103965   0.965443   0.000000
    10  N    2.439749   2.883757   3.513951   3.805184   0.000000
    11  H    2.141616   2.658510   3.226464   3.523072   2.110318
    12  H    3.266944   3.416721   4.452429   4.816391   1.038256
    13  H    3.197799   3.797942   4.180232   4.279682   1.110519
    14  H    5.717706   5.066329   6.803834   7.482787   4.512948
    15  C    5.599463   4.801527   6.806447   7.555973   4.616407
    16  H    7.783307   7.018874   9.020307   9.739366   6.522544
    17  H    7.565426   6.728043   8.656237   9.415087   6.558040
    18  C    7.043277   6.209011   8.223317   8.982633   6.003231
    19  H    6.125986   5.457251   7.436824   8.117714   4.861721
    20  O    3.801463   2.753454   4.875133   5.744513   3.869601
    21  C    5.084273   4.059920   6.141881   7.001561   4.836449
    22  N    4.754496   4.218216   6.064118   6.699514   3.385930
    23  H    5.626125   5.199034   6.966726   7.532156   4.057673
    24  O    5.873318   4.716912   6.795305   7.720009   6.066722
    25  H    7.029995   6.069595   8.196156   9.019672   6.329904
    26  H    6.699385   5.523630   7.657349   8.591283   6.899773
    27  Cu   2.703352   2.098650   3.986229   4.702867   2.208191
    28  Cl   3.407026   2.847590   4.705652   5.383317   3.248212
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.594590   0.000000
    13  H    2.165426   1.399116   0.000000
    14  H    5.888570   3.836229   5.216543   0.000000
    15  C    5.494238   3.882023   5.262580   1.464815   0.000000
    16  H    7.402973   5.627389   6.959761   2.813073   2.242058
    17  H    7.683143   5.823370   7.219168   2.141005   2.245031
    18  C    6.928896   5.211004   6.594235   2.033465   1.461226
    19  H    5.466409   3.963260   5.220484   2.644662   1.517853
    20  O    4.334322   3.643190   4.798501   2.913563   2.354405
    21  C    5.496882   4.406415   5.706656   2.296618   1.632495
    22  N    4.159725   2.520864   3.822232   2.373910   1.662468
    23  H    4.590108   3.094577   4.177497   3.280522   2.484234
    24  O    6.465923   5.734238   6.972007   3.558576   2.864918
    25  H    6.966400   5.616590   6.974823   2.773144   1.774938
    26  H    7.086912   6.500704   7.728612   4.327779   3.383292
    27  Cu   2.780538   2.028001   3.078731   3.297527   2.936969
    28  Cl   2.536517   2.997344   3.665581   4.568467   3.649699
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.794691   0.000000
    18  C    1.110831   1.110916   0.000000
    19  H    2.046312   3.102153   2.045693   0.000000
    20  O    4.526428   4.114240   3.607820   3.382569   0.000000
    21  C    3.530661   2.921039   2.511202   2.938781   1.315094
    22  N    3.266643   3.769678   2.914365   1.482432   2.638209
    23  H    3.252568   4.290981   3.321040   1.373676   3.784205
    24  O    4.253642   3.503637   3.262099   3.997931   2.224668
    25  H    1.800996   1.816193   1.111206   2.328807   3.369366
    26  H    4.302405   3.832517   3.491206   4.198315   3.102028
    27  Cu   5.086731   5.032498   4.396526   3.456431   1.737424
    28  Cl   5.440726   5.874148   4.978775   3.513984   2.723301
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.737686   0.000000
    23  H    3.782729   1.251834   0.000000
    24  O    1.432460   4.055888   4.981153   0.000000
    25  H    2.204709   3.239182   3.675401   2.542362   0.000000
    26  H    2.309232   4.572172   5.285312   1.146344   2.503689
    27  Cu   2.792388   2.133824   3.181873   3.932226   4.449310
    28  Cl   3.633623   2.607933   3.058479   4.464156   4.771500
                   26         27         28
    26  H    0.000000
    27  Cu   4.711190   0.000000
    28  Cl   4.847630   1.883838   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.084057   -1.054516   -0.314206
      2          6           0       -2.661039   -0.566671   -0.013315
      3          1           0       -4.809531   -0.583328    0.382868
      4          1           0       -4.146371   -2.154886   -0.175250
      5          1           0       -4.366572   -0.818701   -1.362681
      6          6           0       -2.500762    0.941004   -0.135975
      7          8           0       -1.416916    1.436904    0.128913
      8          8           0       -3.506012    1.763670   -0.517264
      9          1           0       -4.394573    1.464150   -0.747108
     10          7           0       -1.717905   -1.235399   -0.912364
     11          1           0       -2.425622   -0.848735    1.037782
     12          1           0       -0.857540   -1.804599   -0.795069
     13          1           0       -2.189552   -2.202078   -0.636077
     14          1           0        2.648479   -0.759143   -1.948978
     15          6           0        2.846418   -0.680513   -0.499730
     16          1           0        4.758571   -1.849764   -0.441850
     17          1           0        4.759177   -0.537753   -1.666409
     18          6           0        4.272944   -0.894167   -0.733305
     19          1           0        2.909535   -1.875209    0.434399
     20          8           0        1.299027    1.049805   -0.106280
     21          6           0        2.577132    0.925883   -0.390116
     22          7           0        1.530678   -1.576828   -0.020932
     23          1           0        1.778351   -2.637683    0.595779
     24          8           0        3.253986    2.093034    0.091099
     25          1           0        4.439774   -0.155830    0.080209
     26          1           0        3.997366    2.145230    0.962171
     27         29           0       -0.005238   -0.098035   -0.106586
     28         17           0       -0.022559   -0.448618    1.744261
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0692818      0.3167131      0.2854907
 Leave Link  202 at Thu Jul 22 09:59:43 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1610.6215764871 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 09:59:43 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.11D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  2.61D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 09:59:43 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 09:59:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.59934060097    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Jul 22 09:59:46 2021, MaxMem=  4294967296 cpu:        30.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2740.03205450153    
 DIIS: error= 9.16D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2740.03205450153     IErMin= 1 ErrMin= 9.16D-02
 ErrMax= 9.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D+01 BMatP= 5.18D+01
 IDIUse=3 WtCom= 8.42D-02 WtEn= 9.16D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.906 Goal=   None    Shift=    0.000
 Gap=    -0.308 Goal=   None    Shift=    0.000
 GapD=   -0.308 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=6.08D+00 MaxDP=1.05D+03              OVMax= 9.24D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.79D-01    CP:  3.00D+00
 E= -2741.91853078842     Delta-E=       -1.886476286891 Rises=F Damp=T
 DIIS: error= 5.56D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2741.91853078842     IErMin= 2 ErrMin= 5.56D-02
 ErrMax= 5.56D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D+01 BMatP= 5.18D+01
 IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01
 Coeff-Com: -0.133D+01 0.233D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.592D+00 0.159D+01
 Gap=    -0.457 Goal=   None    Shift=    0.000
 Gap=     0.163 Goal=   None    Shift=    0.000
 RMSDP=4.33D-01 MaxDP=7.17D+01 DE=-1.89D+00 OVMax= 8.53D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.86D-01    CP:  2.73D+00  2.75D-01
 E= -2741.90166111841     Delta-E=        0.016869670015 Rises=F Damp=F
 DIIS: error= 1.11D-01 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2741.91853078842     IErMin= 2 ErrMin= 5.56D-02
 ErrMax= 1.11D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D+01 BMatP= 1.88D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.422D+00 0.219D-01 0.556D+00
 Coeff:      0.422D+00 0.219D-01 0.556D+00
 Gap=    -0.254 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=3.63D-01 MaxDP=6.23D+01 DE= 1.69D-02 OVMax= 9.89D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.57D-02    CP:  1.01D+00  2.95D-02  2.67D-01
 E= -2736.10441566759     Delta-E=        5.797245450816 Rises=F Damp=F
 DIIS: error= 7.26D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 2 EnMin= -2741.91853078842     IErMin= 2 ErrMin= 5.56D-02
 ErrMax= 7.26D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D+01 BMatP= 1.88D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.391D+00 0.797D-02 0.456D+00 0.145D+00
 Coeff:      0.391D+00 0.797D-02 0.456D+00 0.145D+00
 Gap=     0.185 Goal=   None    Shift=    0.000
 Gap=    -0.113 Goal=   None    Shift=    0.000
 RMSDP=7.44D-02 MaxDP=1.19D+01 DE= 5.80D+00 OVMax= 6.71D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.49D-02    CP:  6.67D-01  1.28D-02  1.52D-01  5.39D-01
 E= -2746.16120931659     Delta-E=      -10.056793648997 Rises=F Damp=F
 DIIS: error= 1.72D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.16120931659     IErMin= 5 ErrMin= 1.72D-02
 ErrMax= 1.72D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D+00 BMatP= 1.88D+01
 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01
 Coeff-Com: -0.316D+00 0.698D+00 0.148D-01-0.100D+00 0.704D+00
 Coeff-En:   0.135D+00 0.000D+00 0.000D+00 0.000D+00 0.865D+00
 Coeff:     -0.238D+00 0.577D+00 0.122D-01-0.829D-01 0.731D+00
 Gap=     0.248 Goal=   None    Shift=    0.000
 Gap=     0.036 Goal=   None    Shift=    0.000
 RMSDP=3.90D-02 MaxDP=3.08D+00 DE=-1.01D+01 OVMax= 5.32D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.31D-02    CP:  7.25D-01  2.67D-02  9.31D-02  3.18D-01  9.78D-01
 E= -2745.95976114841     Delta-E=        0.201448168184 Rises=F Damp=F
 DIIS: error= 2.14D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -2746.16120931659     IErMin= 5 ErrMin= 1.72D-02
 ErrMax= 2.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D+00 BMatP= 2.50D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did     6 forward-backward iterations
 Coeff-En:   0.306D-01 0.000D+00 0.000D+00 0.000D+00 0.579D+00 0.390D+00
 Coeff:      0.306D-01 0.000D+00 0.000D+00 0.000D+00 0.579D+00 0.390D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 Gap=     0.098 Goal=   None    Shift=    0.000
 RMSDP=3.83D-02 MaxDP=4.54D+00 DE= 2.01D-01 OVMax= 3.45D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.95D-02    CP:  8.20D-01  1.63D-02 -1.25D-02  1.72D-01  6.52D-01
                    CP:  5.26D-01
 E= -2745.71321114233     Delta-E=        0.246550006073 Rises=F Damp=F
 DIIS: error= 4.18D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 5 EnMin= -2746.16120931659     IErMin= 5 ErrMin= 1.72D-02
 ErrMax= 4.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D+00 BMatP= 2.50D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did     2 forward-backward iterations
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.521D+00 0.212D+00
 Coeff-En:   0.267D+00
 Coeff:      0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.521D+00 0.212D+00
 Coeff:      0.267D+00
 Gap=     0.120 Goal=   None    Shift=    0.000
 Gap=     0.109 Goal=   None    Shift=    0.000
 RMSDP=3.25D-02 MaxDP=5.77D+00 DE= 2.47D-01 OVMax= 4.07D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.33D-03    CP:  6.92D-01  1.56D-02  6.09D-02  3.70D-01  9.56D-01
                    CP:  4.06D-01  5.97D-01
 E= -2746.73231647580     Delta-E=       -1.019105333464 Rises=F Damp=F
 DIIS: error= 5.71D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.73231647580     IErMin= 8 ErrMin= 5.71D-03
 ErrMax= 5.71D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-01 BMatP= 2.50D+00
 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-02
 Coeff-Com: -0.387D-01 0.417D-01-0.330D-01-0.770D-02 0.149D+00 0.848D-02
 Coeff-Com:  0.111D+00 0.769D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.365D-01 0.393D-01-0.311D-01-0.726D-02 0.141D+00 0.799D-02
 Coeff:      0.105D+00 0.782D+00
 Gap=     0.189 Goal=   None    Shift=    0.000
 Gap=     0.123 Goal=   None    Shift=    0.000
 RMSDP=1.16D-02 MaxDP=2.23D+00 DE=-1.02D+00 OVMax= 2.10D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.78D-03    CP:  7.42D-01  1.73D-02  4.43D-02  3.46D-01  9.16D-01
                    CP:  4.62D-01  8.01D-01  1.06D+00
 E= -2746.76203205497     Delta-E=       -0.029715579172 Rises=F Damp=F
 DIIS: error= 2.78D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.76203205497     IErMin= 9 ErrMin= 2.78D-03
 ErrMax= 2.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-02 BMatP= 2.05D-01
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02
 Coeff-Com: -0.278D-01 0.415D-01-0.118D-01-0.192D-02 0.228D-01-0.450D-01
 Coeff-Com:  0.199D-01 0.492D+00 0.510D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.117D+00 0.883D+00
 Coeff:     -0.271D-01 0.403D-01-0.114D-01-0.186D-02 0.222D-01-0.438D-01
 Coeff:      0.193D-01 0.482D+00 0.520D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=5.42D-03 MaxDP=1.10D+00 DE=-2.97D-02 OVMax= 5.21D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.90D-03    CP:  7.29D-01  1.72D-02  4.93D-02  3.63D-01  9.35D-01
                    CP:  4.06D-01  7.94D-01  1.24D+00  1.12D+00
 E= -2746.77906168271     Delta-E=       -0.017029627743 Rises=F Damp=F
 DIIS: error= 1.02D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2746.77906168271     IErMin=10 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-03 BMatP= 7.24D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
 Coeff-Com: -0.198D-01 0.321D-01-0.324D-02-0.430D-03 0.373D-02-0.125D-01
 Coeff-Com: -0.211D-03 0.765D-01 0.174D+00 0.750D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.196D-01 0.318D-01-0.320D-02-0.426D-03 0.369D-02-0.124D-01
 Coeff:     -0.209D-03 0.757D-01 0.172D+00 0.753D+00
 Gap=     0.214 Goal=   None    Shift=    0.000
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=3.66D-03 MaxDP=6.32D-01 DE=-1.70D-02 OVMax= 8.11D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.79D-03    CP:  7.23D-01  1.66D-02  5.68D-02  3.77D-01  9.45D-01
                    CP:  3.70D-01  7.59D-01  1.29D+00  1.40D+00  1.40D+00
 E= -2746.78459650498     Delta-E=       -0.005534822270 Rises=F Damp=F
 DIIS: error= 7.01D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.78459650498     IErMin=11 ErrMin= 7.01D-04
 ErrMax= 7.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 5.03D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03
 Coeff-Com: -0.906D-02 0.134D-01-0.586D-03-0.445D-03 0.116D-01 0.176D-01
 Coeff-Com:  0.165D-02-0.111D+00-0.144D+00 0.238D+00 0.983D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.900D-02 0.133D-01-0.582D-03-0.442D-03 0.115D-01 0.175D-01
 Coeff:      0.164D-02-0.110D+00-0.143D+00 0.236D+00 0.983D+00
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.167 Goal=   None    Shift=    0.000
 RMSDP=3.66D-03 MaxDP=5.49D-01 DE=-5.53D-03 OVMax= 9.80D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.05D-04    CP:  7.22D-01  1.70D-02  6.39D-02  3.91D-01  9.56D-01
                    CP:  3.50D-01  7.46D-01  1.32D+00  1.70D+00  2.03D+00
                    CP:  1.68D+00
 E= -2746.78956168793     Delta-E=       -0.004965182953 Rises=F Damp=F
 DIIS: error= 8.48D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.78956168793     IErMin=11 ErrMin= 7.01D-04
 ErrMax= 8.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-03 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03
 Coeff-Com:  0.122D-03 0.127D-03 0.951D-03-0.172D-03 0.158D-01 0.471D-02
 Coeff-Com: -0.365D-02 0.448D-01-0.345D-01-0.125D+00-0.533D-01 0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.121D-03 0.126D-03 0.944D-03-0.171D-03 0.157D-01 0.468D-02
 Coeff:     -0.363D-02 0.445D-01-0.343D-01-0.125D+00-0.529D-01 0.115D+01
 Gap=     0.214 Goal=   None    Shift=    0.000
 Gap=     0.172 Goal=   None    Shift=    0.000
 RMSDP=3.04D-03 MaxDP=4.79D-01 DE=-4.97D-03 OVMax= 8.35D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.66D-04    CP:  7.17D-01  1.68D-02  7.21D-02  4.04D-01  9.66D-01
                    CP:  3.31D-01  6.98D-01  1.30D+00  1.81D+00  2.33D+00
                    CP:  2.36D+00  2.06D+00
 E= -2746.79256400193     Delta-E=       -0.003002313999 Rises=F Damp=F
 DIIS: error= 1.04D-03 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2746.79256400193     IErMin=11 ErrMin= 7.01D-04
 ErrMax= 1.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-03 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03
 Coeff-Com:  0.408D-02-0.618D-02 0.249D-02-0.257D-03 0.175D-01-0.203D-02
 Coeff-Com: -0.637D-02 0.111D+00 0.357D-01-0.117D+00-0.504D+00 0.475D+00
 Coeff-Com:  0.989D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.405D-02-0.614D-02 0.247D-02-0.255D-03 0.174D-01-0.202D-02
 Coeff:     -0.632D-02 0.111D+00 0.355D-01-0.116D+00-0.500D+00 0.472D+00
 Coeff:      0.989D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 Gap=     0.176 Goal=   None    Shift=    0.000
 RMSDP=3.03D-03 MaxDP=4.64D-01 DE=-3.00D-03 OVMax= 7.26D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.00D-04    CP:  7.08D-01  1.64D-02  8.00D-02  4.18D-01  9.72D-01
                    CP:  3.10D-01  6.45D-01  1.26D+00  1.83D+00  2.51D+00
                    CP:  2.87D+00  3.00D+00  1.92D+00
 E= -2746.79475018099     Delta-E=       -0.002186179054 Rises=F Damp=F
 DIIS: error= 1.00D-03 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2746.79475018099     IErMin=11 ErrMin= 7.01D-04
 ErrMax= 1.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-03 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03
 Coeff-Com:  0.249D-02-0.386D-02 0.249D-02 0.738D-04 0.962D-02 0.404D-02
 Coeff-Com: -0.487D-02-0.250D-01-0.763D-01 0.146D+00 0.436D+00-0.114D+01
 Coeff-Com: -0.203D+00 0.185D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.248D-02-0.384D-02 0.247D-02 0.733D-04 0.955D-02 0.402D-02
 Coeff:     -0.484D-02-0.248D-01-0.758D-01 0.145D+00 0.433D+00-0.113D+01
 Coeff:     -0.202D+00 0.184D+01
 Gap=     0.200 Goal=   None    Shift=    0.000
 Gap=     0.181 Goal=   None    Shift=    0.000
 RMSDP=4.06D-03 MaxDP=4.72D-01 DE=-2.19D-03 OVMax= 8.57D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.21D-03    CP:  6.99D-01  1.59D-02  9.24D-02  4.36D-01  9.81D-01
                    CP:  2.77D-01  5.59D-01  1.21D+00  1.80D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00
 E= -2746.79652294575     Delta-E=       -0.001772764768 Rises=F Damp=F
 DIIS: error= 3.75D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2746.79652294575     IErMin=15 ErrMin= 3.75D-04
 ErrMax= 3.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-04 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03
 Coeff-Com:  0.120D-02-0.179D-02 0.995D-03-0.309D-04 0.217D-02 0.385D-02
 Coeff-Com: -0.147D-02-0.453D-01-0.598D-01 0.862D-01 0.419D+00-0.627D+00
 Coeff-Com: -0.485D+00 0.740D+00 0.967D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.120D-02-0.178D-02 0.992D-03-0.308D-04 0.216D-02 0.384D-02
 Coeff:     -0.146D-02-0.451D-01-0.596D-01 0.858D-01 0.418D+00-0.625D+00
 Coeff:     -0.484D+00 0.738D+00 0.967D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 Gap=     0.184 Goal=   None    Shift=    0.000
 RMSDP=1.71D-03 MaxDP=1.92D-01 DE=-1.77D-03 OVMax= 3.62D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.91D-04    CP:  6.95D-01  1.56D-02  9.74D-02  4.44D-01  9.84D-01
                    CP:  2.63D-01  5.24D-01  1.20D+00  1.77D+00  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -2746.79680279125     Delta-E=       -0.000279845492 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2746.79680279125     IErMin=16 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-05 BMatP= 6.53D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com:  0.227D-03-0.349D-03 0.230D-04 0.234D-04-0.367D-03-0.220D-03
 Coeff-Com:  0.174D-03 0.184D-02 0.174D-02-0.206D-01 0.573D-02 0.157D+00
 Coeff-Com: -0.274D-01-0.252D+00 0.369D+00 0.766D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.227D-03-0.348D-03 0.230D-04 0.233D-04-0.366D-03-0.220D-03
 Coeff:      0.174D-03 0.184D-02 0.173D-02-0.206D-01 0.572D-02 0.156D+00
 Coeff:     -0.274D-01-0.251D+00 0.368D+00 0.766D+00
 Gap=     0.197 Goal=   None    Shift=    0.000
 Gap=     0.182 Goal=   None    Shift=    0.000
 RMSDP=5.09D-04 MaxDP=7.54D-02 DE=-2.80D-04 OVMax= 8.84D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.67D-04    CP:  6.96D-01  1.56D-02  9.59D-02  4.42D-01  9.82D-01
                    CP:  2.67D-01  5.32D-01  1.20D+00  1.75D+00  2.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.24D+00
                    CP:  8.99D-01
 E= -2746.79683167604     Delta-E=       -0.000028884791 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2746.79683167604     IErMin=17 ErrMin= 1.45D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 5.96D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03
 Coeff-Com: -0.602D-03 0.894D-03-0.246D-03-0.566D-04 0.218D-03-0.635D-03
 Coeff-Com:  0.420D-03 0.151D-01 0.148D-01-0.154D-01-0.116D+00 0.162D+00
 Coeff-Com:  0.116D+00-0.251D+00-0.241D+00 0.109D+00 0.121D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.601D-03 0.892D-03-0.246D-03-0.565D-04 0.217D-03-0.634D-03
 Coeff:      0.420D-03 0.151D-01 0.148D-01-0.154D-01-0.116D+00 0.162D+00
 Coeff:      0.116D+00-0.250D+00-0.241D+00 0.109D+00 0.121D+01
 Gap=     0.196 Goal=   None    Shift=    0.000
 Gap=     0.182 Goal=   None    Shift=    0.000
 RMSDP=3.90D-04 MaxDP=6.29D-02 DE=-2.89D-05 OVMax= 8.77D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.35D-05    CP:  6.95D-01  1.55D-02  9.68D-02  4.43D-01  9.83D-01
                    CP:  2.64D-01  5.25D-01  1.19D+00  1.73D+00  2.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.29D+00  1.40D+00
 E= -2746.79690443988     Delta-E=       -0.000072763842 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2746.79690443988     IErMin=18 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 5.61D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
 Coeff-Com: -0.480D-03 0.701D-03-0.153D-03-0.125D-05 0.254D-03-0.446D-03
 Coeff-Com:  0.259D-03 0.508D-02 0.362D-02 0.734D-02-0.573D-01-0.227D-01
 Coeff-Com:  0.527D-01 0.644D-01-0.322D+00-0.401D+00 0.167D+00 0.150D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.480D-03 0.700D-03-0.152D-03-0.125D-05 0.253D-03-0.445D-03
 Coeff:      0.259D-03 0.507D-02 0.362D-02 0.733D-02-0.572D-01-0.227D-01
 Coeff:      0.527D-01 0.643D-01-0.321D+00-0.401D+00 0.167D+00 0.150D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.184 Goal=   None    Shift=    0.000
 RMSDP=4.29D-04 MaxDP=5.34D-02 DE=-7.28D-05 OVMax= 1.20D-02

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.83D-05    CP:  6.94D-01  1.54D-02  9.77D-02  4.46D-01  9.85D-01
                    CP:  2.61D-01  5.17D-01  1.19D+00  1.71D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.77D+00  1.85D+00  2.47D+00
 E= -2746.79696896366     Delta-E=       -0.000064523777 Rises=F Damp=F
 DIIS: error= 9.65D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2746.79696896366     IErMin=19 ErrMin= 9.65D-05
 ErrMax= 9.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-03 0.224D-03-0.814D-04 0.276D-04 0.288D-03-0.236D-03
 Coeff-Com: -0.943D-04-0.267D-02-0.648D-03 0.576D-02 0.211D-01-0.764D-01
 Coeff-Com: -0.189D-01 0.192D+00 0.696D-02-0.267D+00-0.710D+00 0.508D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.116D-03 0.224D-03-0.814D-04 0.276D-04 0.288D-03-0.236D-03
 Coeff:     -0.943D-04-0.267D-02-0.648D-03 0.576D-02 0.211D-01-0.764D-01
 Coeff:     -0.189D-01 0.192D+00 0.696D-02-0.267D+00-0.710D+00 0.508D+00
 Coeff:      0.134D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=3.08D-04 MaxDP=4.47D-02 DE=-6.45D-05 OVMax= 7.83D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.90D-05    CP:  6.94D-01  1.53D-02  9.72D-02  4.46D-01  9.85D-01
                    CP:  2.62D-01  5.18D-01  1.19D+00  1.69D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  2.02D+00  2.36D+00  3.00D+00  1.96D+00
 E= -2746.79700396038     Delta-E=       -0.000034996728 Rises=F Damp=F
 DIIS: error= 4.69D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79700396038     IErMin=20 ErrMin= 4.69D-05
 ErrMax= 4.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-03 0.227D-03-0.489D-04 0.303D-04 0.373D-05-0.168D-03
 Coeff-Com: -0.141D-03-0.164D-02 0.143D-02 0.332D-02 0.235D-01-0.391D-01
 Coeff-Com: -0.257D-01 0.860D-01 0.943D-01-0.420D-01-0.430D+00-0.225D+00
 Coeff-Com:  0.691D+00 0.865D+00
 Coeff:     -0.117D-03 0.227D-03-0.489D-04 0.303D-04 0.373D-05-0.168D-03
 Coeff:     -0.141D-03-0.164D-02 0.143D-02 0.332D-02 0.235D-01-0.391D-01
 Coeff:     -0.257D-01 0.860D-01 0.943D-01-0.420D-01-0.430D+00-0.225D+00
 Coeff:      0.691D+00 0.865D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.88D-04 MaxDP=3.10D-02 DE=-3.50D-05 OVMax= 4.49D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.79701397312     Delta-E=       -0.000010012740 Rises=F Damp=F
 DIIS: error= 2.07D-05 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701397312     IErMin=20 ErrMin= 2.07D-05
 ErrMax= 2.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-03 0.220D-03-0.276D-04-0.725D-04 0.469D-05 0.144D-04
 Coeff-Com:  0.599D-03 0.116D-02-0.330D-03-0.386D-03 0.102D-01-0.643D-02
 Coeff-Com: -0.226D-01 0.445D-01 0.749D-01-0.325D-01-0.248D+00-0.318D-01
 Coeff-Com:  0.360D+00 0.851D+00
 Coeff:     -0.143D-03 0.220D-03-0.276D-04-0.725D-04 0.469D-05 0.144D-04
 Coeff:      0.599D-03 0.116D-02-0.330D-03-0.386D-03 0.102D-01-0.643D-02
 Coeff:     -0.226D-01 0.445D-01 0.749D-01-0.325D-01-0.248D+00-0.318D-01
 Coeff:      0.360D+00 0.851D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=9.23D-05 MaxDP=1.63D-02 DE=-1.00D-05 OVMax= 2.45D-03

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.83D-05    CP:  1.00D+00
 E= -2746.79701656329     Delta-E=       -0.000002590164 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701656329     IErMin=20 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04 0.307D-05-0.795D-04 0.313D-04 0.628D-04 0.514D-03
 Coeff-Com: -0.599D-03-0.177D-02-0.625D-02 0.190D-01 0.298D-02-0.319D-01
 Coeff-Com:  0.416D-02 0.676D-01 0.706D-01-0.617D-01-0.169D+00-0.157D+00
 Coeff-Com:  0.245D+00 0.102D+01
 Coeff:     -0.141D-04 0.307D-05-0.795D-04 0.313D-04 0.628D-04 0.514D-03
 Coeff:     -0.599D-03-0.177D-02-0.625D-02 0.190D-01 0.298D-02-0.319D-01
 Coeff:      0.416D-02 0.676D-01 0.706D-01-0.617D-01-0.169D+00-0.157D+00
 Coeff:      0.245D+00 0.102D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=4.31D-05 MaxDP=7.36D-03 DE=-2.59D-06 OVMax= 1.14D-03

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  1.00D+00  1.42D+00
 E= -2746.79701754771     Delta-E=       -0.000000984427 Rises=F Damp=F
 DIIS: error= 5.97D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701754771     IErMin=20 ErrMin= 5.97D-06
 ErrMax= 5.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 4.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-06-0.501D-05-0.479D-04 0.168D-04 0.187D-03 0.236D-03
 Coeff-Com:  0.565D-03-0.213D-02-0.150D-02 0.382D-02 0.432D-02-0.206D-01
 Coeff-Com: -0.244D-01 0.219D-01 0.967D-01-0.439D-02-0.157D+00-0.313D+00
 Coeff-Com:  0.921D-01 0.130D+01
 Coeff:     -0.652D-06-0.501D-05-0.479D-04 0.168D-04 0.187D-03 0.236D-03
 Coeff:      0.565D-03-0.213D-02-0.150D-02 0.382D-02 0.432D-02-0.206D-01
 Coeff:     -0.244D-01 0.219D-01 0.967D-01-0.439D-02-0.157D+00-0.313D+00
 Coeff:      0.921D-01 0.130D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=5.55D-03 DE=-9.84D-07 OVMax= 6.34D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.00D+00  1.70D+00  1.52D+00
 E= -2746.79701811371     Delta-E=       -0.000000565991 Rises=F Damp=F
 DIIS: error= 4.81D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701811371     IErMin=20 ErrMin= 4.81D-06
 ErrMax= 4.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-08 BMatP= 1.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.719D-04 0.493D-04-0.172D-04-0.146D-03 0.182D-03-0.876D-03
 Coeff-Com:  0.143D-02-0.223D-03 0.216D-02 0.248D-02 0.201D-02-0.156D-01
 Coeff-Com: -0.288D-01 0.128D-01 0.829D-01 0.320D-01-0.153D+00-0.435D+00
 Coeff-Com:  0.172D+00 0.133D+01
 Coeff:      0.719D-04 0.493D-04-0.172D-04-0.146D-03 0.182D-03-0.876D-03
 Coeff:      0.143D-02-0.223D-03 0.216D-02 0.248D-02 0.201D-02-0.156D-01
 Coeff:     -0.288D-01 0.128D-01 0.829D-01 0.320D-01-0.153D+00-0.435D+00
 Coeff:      0.172D+00 0.133D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.65D-03 DE=-5.66D-07 OVMax= 5.29D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.30D-06    CP:  1.00D+00  1.81D+00  2.01D+00  1.72D+00
 E= -2746.79701844623     Delta-E=       -0.000000332520 Rises=F Damp=F
 DIIS: error= 5.65D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701844623     IErMin=19 ErrMin= 4.81D-06
 ErrMax= 5.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 9.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-04 0.279D-04-0.664D-04-0.154D-03-0.405D-03 0.755D-03
 Coeff-Com:  0.320D-02-0.546D-03-0.854D-02 0.715D-02 0.135D-01-0.246D-01
 Coeff-Com: -0.280D-01 0.342D-01 0.369D-01 0.122D+00-0.480D-01-0.698D+00
 Coeff-Com:  0.349D+00 0.124D+01
 Coeff:      0.263D-04 0.279D-04-0.664D-04-0.154D-03-0.405D-03 0.755D-03
 Coeff:      0.320D-02-0.546D-03-0.854D-02 0.715D-02 0.135D-01-0.246D-01
 Coeff:     -0.280D-01 0.342D-01 0.369D-01 0.122D+00-0.480D-01-0.698D+00
 Coeff:      0.349D+00 0.124D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=3.09D-03 DE=-3.33D-07 OVMax= 4.77D-04

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  1.00D+00  1.98D+00  1.43D+00  1.53D+00  1.64D+00
 E= -2746.79701866686     Delta-E=       -0.000000220633 Rises=F Damp=F
 DIIS: error= 3.08D-06 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701866686     IErMin=20 ErrMin= 3.08D-06
 ErrMax= 3.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 9.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-05-0.294D-05-0.144D-03-0.202D-03 0.333D-03 0.258D-02
 Coeff-Com: -0.870D-03-0.259D-02 0.405D-02 0.107D-01-0.126D-01-0.164D-01
 Coeff-Com:  0.121D-01 0.263D-02 0.455D-01 0.688D-01-0.146D+00-0.217D+00
 Coeff-Com: -0.365D-01 0.129D+01
 Coeff:     -0.402D-05-0.294D-05-0.144D-03-0.202D-03 0.333D-03 0.258D-02
 Coeff:     -0.870D-03-0.259D-02 0.405D-02 0.107D-01-0.126D-01-0.164D-01
 Coeff:      0.121D-01 0.263D-02 0.455D-01 0.688D-01-0.146D+00-0.217D+00
 Coeff:     -0.365D-01 0.129D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=7.26D-06 MaxDP=5.82D-04 DE=-2.21D-07 OVMax= 2.80D-04

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.16D-06    CP:  1.00D+00  1.98D+00  1.35D+00  1.65D+00  2.39D+00
                    CP:  1.30D+00
 E= -2746.79701878107     Delta-E=       -0.000000114216 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701878107     IErMin=20 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 4.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.343D-04-0.136D-03-0.879D-03 0.109D-02 0.161D-03
 Coeff-Com:  0.788D-03-0.112D-02 0.159D-02 0.585D-02 0.826D-02-0.116D-01
 Coeff-Com: -0.318D-01-0.471D-01 0.545D-01 0.288D+00-0.180D+00-0.738D+00
 Coeff-Com:  0.338D+00 0.131D+01
 Coeff:      0.108D-03-0.343D-04-0.136D-03-0.879D-03 0.109D-02 0.161D-03
 Coeff:      0.788D-03-0.112D-02 0.159D-02 0.585D-02 0.826D-02-0.116D-01
 Coeff:     -0.318D-01-0.471D-01 0.545D-01 0.288D+00-0.180D+00-0.738D+00
 Coeff:      0.338D+00 0.131D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.16D-03 DE=-1.14D-07 OVMax= 3.10D-04

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  1.00D+00  1.98D+00  1.08D+00  1.32D+00  3.00D+00
                    CP:  1.93D+00  1.82D+00
 E= -2746.79701888457     Delta-E=       -0.000000103495 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701888457     IErMin=20 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 3.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.223D-04-0.268D-03-0.146D-03 0.724D-03 0.519D-03
 Coeff-Com: -0.350D-03-0.382D-02 0.168D-02-0.377D-03 0.499D-02 0.127D-01
 Coeff-Com: -0.242D-01-0.811D-01 0.977D-01 0.183D+00-0.992D-01-0.746D+00
 Coeff-Com:  0.132D+00 0.152D+01
 Coeff:      0.160D-03-0.223D-04-0.268D-03-0.146D-03 0.724D-03 0.519D-03
 Coeff:     -0.350D-03-0.382D-02 0.168D-02-0.377D-03 0.499D-02 0.127D-01
 Coeff:     -0.242D-01-0.811D-01 0.977D-01 0.183D+00-0.992D-01-0.746D+00
 Coeff:      0.132D+00 0.152D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=9.62D-06 MaxDP=1.30D-03 DE=-1.03D-07 OVMax= 3.00D-04

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.78D-06    CP:  1.00D+00  1.93D+00  1.07D+00  1.19D+00  3.00D+00
                    CP:  2.30D+00  3.00D+00  2.20D+00
 E= -2746.79701896824     Delta-E=       -0.000000083672 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701896824     IErMin=20 ErrMin= 1.94D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-05 0.186D-04 0.545D-03 0.220D-03-0.215D-02 0.302D-03
 Coeff-Com:  0.201D-02-0.519D-02-0.570D-02 0.814D-02 0.107D-01 0.423D-01
 Coeff-Com: -0.111D-01-0.237D+00 0.106D+00 0.494D+00-0.715D-01-0.105D+01
 Coeff-Com: -0.588D-01 0.177D+01
 Coeff:     -0.120D-05 0.186D-04 0.545D-03 0.220D-03-0.215D-02 0.302D-03
 Coeff:      0.201D-02-0.519D-02-0.570D-02 0.814D-02 0.107D-01 0.423D-01
 Coeff:     -0.111D-01-0.237D+00 0.106D+00 0.494D+00-0.715D-01-0.105D+01
 Coeff:     -0.588D-01 0.177D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.21D-03 DE=-8.37D-08 OVMax= 3.36D-04

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.43D-06    CP:  1.00D+00  1.91D+00  9.71D-01  8.88D-01  3.00D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  1.90D+00
 E= -2746.79701903839     Delta-E=       -0.000000070146 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701903839     IErMin=20 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 1.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.729D-04 0.112D-02 0.142D-03-0.271D-02 0.557D-03 0.236D-02
 Coeff-Com: -0.446D-02-0.509D-02 0.939D-02 0.542D-02 0.226D-01-0.174D-01
 Coeff-Com: -0.157D+00 0.874D-01 0.264D+00 0.284D+00-0.648D+00-0.853D+00
 Coeff-Com:  0.805D+00 0.120D+01
 Coeff:     -0.729D-04 0.112D-02 0.142D-03-0.271D-02 0.557D-03 0.236D-02
 Coeff:     -0.446D-02-0.509D-02 0.939D-02 0.542D-02 0.226D-01-0.174D-01
 Coeff:     -0.157D+00 0.874D-01 0.264D+00 0.284D+00-0.648D+00-0.853D+00
 Coeff:      0.805D+00 0.120D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.05D-03 DE=-7.01D-08 OVMax= 3.10D-04

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  5.77D-06    CP:  1.00D+00  1.89D+00  8.92D-01  6.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  2.11D+00
 E= -2746.79701907980     Delta-E=       -0.000000041415 Rises=F Damp=F
 DIIS: error= 9.40D-07 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701907980     IErMin=20 ErrMin= 9.40D-07
 ErrMax= 9.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 6.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-03-0.415D-03 0.211D-03 0.394D-03 0.685D-03-0.346D-02
 Coeff-Com:  0.221D-02 0.517D-02-0.699D-02-0.166D-01 0.979D-02 0.673D-01
 Coeff-Com: -0.461D-01-0.185D+00 0.234D+00 0.295D+00-0.314D+00-0.582D+00
 Coeff-Com:  0.265D+00 0.127D+01
 Coeff:      0.529D-03-0.415D-03 0.211D-03 0.394D-03 0.685D-03-0.346D-02
 Coeff:      0.221D-02 0.517D-02-0.699D-02-0.166D-01 0.979D-02 0.673D-01
 Coeff:     -0.461D-01-0.185D+00 0.234D+00 0.295D+00-0.314D+00-0.582D+00
 Coeff:      0.265D+00 0.127D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=6.46D-06 MaxDP=6.19D-04 DE=-4.14D-08 OVMax= 1.89D-04

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.00D+00  1.88D+00  8.23D-01  4.76D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.83D+00
 E= -2746.79701909557     Delta-E=       -0.000000015765 Rises=F Damp=F
 DIIS: error= 6.79D-07 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701909557     IErMin=20 ErrMin= 6.79D-07
 ErrMax= 6.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 3.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.405D-04-0.873D-04 0.131D-02 0.155D-02-0.861D-03-0.382D-02
 Coeff-Com:  0.506D-04 0.331D-02 0.192D-02-0.518D-02 0.102D-01 0.110D-01
 Coeff-Com: -0.371D-01-0.121D+00 0.857D-01 0.418D+00-0.248D+00-0.463D+00
 Coeff-Com: -0.115D+00 0.146D+01
 Coeff:     -0.405D-04-0.873D-04 0.131D-02 0.155D-02-0.861D-03-0.382D-02
 Coeff:      0.506D-04 0.331D-02 0.192D-02-0.518D-02 0.102D-01 0.110D-01
 Coeff:     -0.371D-01-0.121D+00 0.857D-01 0.418D+00-0.248D+00-0.463D+00
 Coeff:     -0.115D+00 0.146D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=4.39D-06 MaxDP=4.50D-04 DE=-1.58D-08 OVMax= 1.02D-04

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  6.42D-07    CP:  1.00D+00  1.87D+00  7.57D-01  3.27D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00  1.70D+00
 E= -2746.79701910171     Delta-E=       -0.000000006147 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701910171     IErMin=20 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-03 0.171D-03 0.182D-03-0.136D-03-0.232D-02-0.332D-03
 Coeff-Com:  0.641D-02 0.141D-01-0.769D-02-0.571D-01 0.262D-01 0.120D+00
 Coeff-Com: -0.749D-01-0.168D+00 0.550D-01 0.331D+00-0.497D-01-0.663D+00
 Coeff-Com: -0.209D+00 0.168D+01
 Coeff:     -0.157D-03 0.171D-03 0.182D-03-0.136D-03-0.232D-02-0.332D-03
 Coeff:      0.641D-02 0.141D-01-0.769D-02-0.571D-01 0.262D-01 0.120D+00
 Coeff:     -0.749D-01-0.168D+00 0.550D-01 0.331D+00-0.497D-01-0.663D+00
 Coeff:     -0.209D+00 0.168D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=5.69D-04 DE=-6.15D-09 OVMax= 8.25D-05

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  8.49D-07    CP:  1.00D+00  1.86D+00  7.26D-01  2.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.78D+00  2.25D+00  2.46D+00
 E= -2746.79701910525     Delta-E=       -0.000000003537 Rises=F Damp=F
 DIIS: error= 3.02D-07 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701910525     IErMin=20 ErrMin= 3.02D-07
 ErrMax= 3.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 5.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.984D-03-0.108D-02 0.638D-03 0.237D-02-0.479D-03-0.253D-03
 Coeff-Com:  0.414D-02-0.142D-02-0.314D-01 0.130D-01 0.860D-01 0.101D-02
 Coeff-Com: -0.138D+00-0.167D+00 0.295D+00 0.209D+00-0.268D+00-0.708D+00
 Coeff-Com:  0.490D+00 0.122D+01
 Coeff:     -0.984D-03-0.108D-02 0.638D-03 0.237D-02-0.479D-03-0.253D-03
 Coeff:      0.414D-02-0.142D-02-0.314D-01 0.130D-01 0.860D-01 0.101D-02
 Coeff:     -0.138D+00-0.167D+00 0.295D+00 0.209D+00-0.268D+00-0.708D+00
 Coeff:      0.490D+00 0.122D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.84D-06 MaxDP=2.44D-04 DE=-3.54D-09 OVMax= 5.98D-05

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  4.55D-07    CP:  1.00D+00  1.86D+00  7.12D-01  2.12D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.99D+00  2.63D+00  3.00D+00  1.60D+00
 E= -2746.79701910693     Delta-E=       -0.000000001679 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701910693     IErMin=20 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 3.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-04 0.118D-03 0.194D-02-0.118D-02-0.421D-02-0.647D-02
 Coeff-Com:  0.814D-02 0.313D-01-0.162D-01-0.733D-01 0.175D-01 0.120D+00
 Coeff-Com: -0.109D-01-0.185D+00 0.287D-01 0.301D+00 0.479D-01-0.730D+00
 Coeff-Com:  0.109D+00 0.136D+01
 Coeff:     -0.652D-04 0.118D-03 0.194D-02-0.118D-02-0.421D-02-0.647D-02
 Coeff:      0.814D-02 0.313D-01-0.162D-01-0.733D-01 0.175D-01 0.120D+00
 Coeff:     -0.109D-01-0.185D+00 0.287D-01 0.301D+00 0.479D-01-0.730D+00
 Coeff:      0.109D+00 0.136D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.28D-04 DE=-1.68D-09 OVMax= 3.83D-05

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  8.43D-07    CP:  1.00D+00  1.86D+00  6.87D-01  2.00D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.88D+00  3.00D+00  1.97D+00  1.95D+00
 E= -2746.79701910762     Delta-E=       -0.000000000688 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701910762     IErMin=20 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 1.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-04 0.315D-03-0.398D-04-0.849D-03-0.234D-02-0.660D-03
 Coeff-Com:  0.676D-02 0.170D-02-0.139D-01 0.292D-02 0.274D-01 0.907D-02
 Coeff-Com: -0.777D-01-0.100D-01 0.143D+00 0.123D+00-0.352D+00-0.247D+00
 Coeff-Com:  0.349D+00 0.104D+01
 Coeff:      0.596D-04 0.315D-03-0.398D-04-0.849D-03-0.234D-02-0.660D-03
 Coeff:      0.676D-02 0.170D-02-0.139D-01 0.292D-02 0.274D-01 0.907D-02
 Coeff:     -0.777D-01-0.100D-01 0.143D+00 0.123D+00-0.352D+00-0.247D+00
 Coeff:      0.349D+00 0.104D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=5.90D-07 MaxDP=5.90D-05 DE=-6.88D-10 OVMax= 2.22D-05

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.00D+00  1.86D+00  6.89D-01  2.00D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  2.49D+00
                    CP:  1.41D+00
 E= -2746.79701910786     Delta-E=       -0.000000000241 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701910786     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 7.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-03 0.439D-03 0.182D-02 0.275D-02-0.357D-02-0.106D-01
 Coeff-Com:  0.437D-02 0.244D-01-0.567D-02-0.334D-01 0.147D-01 0.360D-01
 Coeff-Com: -0.211D-01-0.818D-01 0.726D-01 0.225D+00-0.223D+00-0.567D+00
 Coeff-Com:  0.320D+00 0.124D+01
 Coeff:     -0.845D-03 0.439D-03 0.182D-02 0.275D-02-0.357D-02-0.106D-01
 Coeff:      0.437D-02 0.244D-01-0.567D-02-0.334D-01 0.147D-01 0.360D-01
 Coeff:     -0.211D-01-0.818D-01 0.726D-01 0.225D+00-0.223D+00-0.567D+00
 Coeff:      0.320D+00 0.124D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=3.97D-07 MaxDP=3.70D-05 DE=-2.41D-10 OVMax= 1.47D-05

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  1.00D+00  1.86D+00  6.87D-01  2.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  2.83D+00
                    CP:  1.69D+00  2.08D+00
 E= -2746.79701910811     Delta-E=       -0.000000000249 Rises=F Damp=F
 DIIS: error= 6.64D-08 at cycle  38 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701910811     IErMin=20 ErrMin= 6.64D-08
 ErrMax= 6.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 4.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-04 0.224D-03 0.590D-03 0.129D-03 0.353D-03-0.336D-02
 Coeff-Com:  0.264D-02 0.474D-02-0.811D-02-0.105D-01 0.310D-01 0.714D-02
 Coeff-Com: -0.584D-01-0.873D-01 0.237D+00 0.124D+00-0.383D+00-0.551D+00
 Coeff-Com:  0.428D+00 0.126D+01
 Coeff:      0.459D-04 0.224D-03 0.590D-03 0.129D-03 0.353D-03-0.336D-02
 Coeff:      0.264D-02 0.474D-02-0.811D-02-0.105D-01 0.310D-01 0.714D-02
 Coeff:     -0.584D-01-0.873D-01 0.237D+00 0.124D+00-0.383D+00-0.551D+00
 Coeff:      0.428D+00 0.126D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=4.00D-07 MaxDP=4.88D-05 DE=-2.49D-10 OVMax= 1.24D-05

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  8.78D-08    CP:  1.00D+00  1.86D+00  6.83D-01  2.05D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  3.00D+00
                    CP:  2.01D+00  3.00D+00  1.84D+00
 E= -2746.79701910810     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.71D-08 at cycle  39 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.79701910811     IErMin=20 ErrMin= 3.71D-08
 ErrMax= 3.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-12 BMatP= 2.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-05 0.299D-04-0.634D-04 0.247D-03 0.450D-03 0.553D-03
 Coeff-Com: -0.813D-03-0.612D-02-0.808D-02 0.251D-01 0.128D-01-0.399D-01
 Coeff-Com: -0.724D-01 0.105D+00 0.129D+00-0.856D-01-0.350D+00-0.171D+00
 Coeff-Com:  0.575D+00 0.885D+00
 Coeff:     -0.832D-05 0.299D-04-0.634D-04 0.247D-03 0.450D-03 0.553D-03
 Coeff:     -0.813D-03-0.612D-02-0.808D-02 0.251D-01 0.128D-01-0.399D-01
 Coeff:     -0.724D-01 0.105D+00 0.129D+00-0.856D-01-0.350D+00-0.171D+00
 Coeff:      0.575D+00 0.885D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.14D-05 DE= 5.46D-12 OVMax= 7.02D-06

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  9.00D-08    CP:  1.00D+00  1.86D+00  6.82D-01  2.04D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  3.00D+00
                    CP:  2.15D+00  3.00D+00  2.23D+00  1.83D+00
 E= -2746.79701910822     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  40 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.79701910822     IErMin=20 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 8.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-03-0.371D-03-0.783D-03 0.253D-02 0.712D-03-0.530D-02
 Coeff-Com:  0.507D-03 0.837D-02-0.801D-02-0.504D-02 0.126D-01 0.344D-01
 Coeff-Com: -0.884D-01-0.352D-01 0.165D+00 0.190D+00-0.227D+00-0.471D+00
 Coeff-Com:  0.985D-01 0.133D+01
 Coeff:     -0.218D-03-0.371D-03-0.783D-03 0.253D-02 0.712D-03-0.530D-02
 Coeff:      0.507D-03 0.837D-02-0.801D-02-0.504D-02 0.126D-01 0.344D-01
 Coeff:     -0.884D-01-0.352D-01 0.165D+00 0.190D+00-0.227D+00-0.471D+00
 Coeff:      0.985D-01 0.133D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.36D-05 DE=-1.13D-10 OVMax= 4.83D-06

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.79701910816     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 1.75D-08 at cycle  41 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.79701910822     IErMin=20 ErrMin= 1.75D-08
 ErrMax= 1.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 3.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-03-0.754D-03 0.486D-03-0.663D-03 0.101D-02 0.314D-02
 Coeff-Com:  0.469D-02-0.151D-01-0.781D-02 0.254D-01 0.458D-01-0.709D-01
 Coeff-Com: -0.780D-01 0.715D-01 0.224D+00 0.170D-01-0.387D+00-0.364D+00
 Coeff-Com:  0.410D+00 0.112D+01
 Coeff:      0.207D-03-0.754D-03 0.486D-03-0.663D-03 0.101D-02 0.314D-02
 Coeff:      0.469D-02-0.151D-01-0.781D-02 0.254D-01 0.458D-01-0.709D-01
 Coeff:     -0.780D-01 0.715D-01 0.224D+00 0.170D-01-0.387D+00-0.364D+00
 Coeff:      0.410D+00 0.112D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=3.44D-05 DE= 5.64D-11 OVMax= 2.06D-06

 Cycle  42  Pass 1  IDiag  1:
 RMSU=  7.52D-08    CP:  1.00D+00
 E= -2746.79701910810     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 1.15D-08 at cycle  42 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2746.79701910822     IErMin=20 ErrMin= 1.15D-08
 ErrMax= 1.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-03-0.571D-03-0.684D-03 0.213D-02 0.183D-02-0.124D-02
 Coeff-Com: -0.480D-02-0.898D-03 0.720D-02 0.105D-01-0.288D-02-0.259D-01
 Coeff-Com: -0.252D-01 0.453D-01 0.769D-01-0.339D-02-0.186D+00-0.292D+00
 Coeff-Com:  0.394D+00 0.101D+01
 Coeff:      0.210D-03-0.571D-03-0.684D-03 0.213D-02 0.183D-02-0.124D-02
 Coeff:     -0.480D-02-0.898D-03 0.720D-02 0.105D-01-0.288D-02-0.259D-01
 Coeff:     -0.252D-01 0.453D-01 0.769D-01-0.339D-02-0.186D+00-0.292D+00
 Coeff:      0.394D+00 0.101D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=6.24D-08 MaxDP=1.60D-05 DE= 6.18D-11 OVMax= 1.20D-06

 Cycle  43  Pass 1  IDiag  1:
 RMSU=  2.68D-08    CP:  1.00D+00  1.53D+00
 E= -2746.79701910805     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 8.36D-09 at cycle  43 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2746.79701910822     IErMin=20 ErrMin= 8.36D-09
 ErrMax= 8.36D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 6.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.932D-04 0.132D-02-0.153D-02-0.241D-02-0.191D-02 0.938D-02
 Coeff-Com:  0.316D-02-0.152D-01-0.213D-01 0.393D-01 0.354D-01-0.497D-01
 Coeff-Com: -0.101D+00 0.252D-01 0.205D+00 0.102D+00-0.358D+00-0.382D+00
 Coeff-Com:  0.445D+00 0.107D+01
 Coeff:     -0.932D-04 0.132D-02-0.153D-02-0.241D-02-0.191D-02 0.938D-02
 Coeff:      0.316D-02-0.152D-01-0.213D-01 0.393D-01 0.354D-01-0.497D-01
 Coeff:     -0.101D+00 0.252D-01 0.205D+00 0.102D+00-0.358D+00-0.382D+00
 Coeff:      0.445D+00 0.107D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=3.20D-08 MaxDP=6.55D-06 DE= 4.37D-11 OVMax= 1.04D-06

 Cycle  44  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  1.00D+00  1.75D+00  1.60D+00
 E= -2746.79701910813     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 4.67D-09 at cycle  44 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2746.79701910822     IErMin=20 ErrMin= 4.67D-09
 ErrMax= 4.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 3.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-03-0.534D-03-0.104D-02 0.322D-03 0.342D-02 0.417D-03
 Coeff-Com: -0.609D-02-0.872D-02 0.150D-01 0.160D-01-0.143D-01-0.399D-01
 Coeff-Com: -0.918D-02 0.547D-01 0.961D-01-0.479D-02-0.260D+00-0.217D+00
 Coeff-Com:  0.328D+00 0.105D+01
 Coeff:      0.197D-03-0.534D-03-0.104D-02 0.322D-03 0.342D-02 0.417D-03
 Coeff:     -0.609D-02-0.872D-02 0.150D-01 0.160D-01-0.143D-01-0.399D-01
 Coeff:     -0.918D-02 0.547D-01 0.961D-01-0.479D-02-0.260D+00-0.217D+00
 Coeff:      0.328D+00 0.105D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=5.55D-06 DE=-7.91D-11 OVMax= 3.96D-07

 Cycle  45  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.85D+00  2.23D+00  1.25D+00
 E= -2746.79701910814     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 3.12D-09 at cycle  45 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2746.79701910822     IErMin=20 ErrMin= 3.12D-09
 ErrMax= 3.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-14 BMatP= 1.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.498D-03-0.265D-03 0.100D-02-0.230D-02-0.127D-02 0.452D-02
 Coeff-Com:  0.642D-02-0.126D-01-0.121D-01 0.184D-01 0.413D-01-0.126D-01
 Coeff-Com: -0.933D-01-0.265D-01 0.175D+00 0.140D+00-0.281D+00-0.452D+00
 Coeff-Com:  0.237D+00 0.127D+01
 Coeff:      0.498D-03-0.265D-03 0.100D-02-0.230D-02-0.127D-02 0.452D-02
 Coeff:      0.642D-02-0.126D-01-0.121D-01 0.184D-01 0.413D-01-0.126D-01
 Coeff:     -0.933D-01-0.265D-01 0.175D+00 0.140D+00-0.281D+00-0.452D+00
 Coeff:      0.237D+00 0.127D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.63D-06 DE=-1.00D-11 OVMax= 2.67D-07

 Cycle  46  Pass 1  IDiag  1:
 RMSU=  8.27D-09    CP:  1.00D+00  1.81D+00  2.21D+00  1.40D+00  1.10D+00
 E= -2746.79701910814     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.94D-09 at cycle  46 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2746.79701910822     IErMin=20 ErrMin= 1.94D-09
 ErrMax= 1.94D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 4.86D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-03 0.505D-03-0.213D-02-0.505D-03 0.362D-02 0.425D-02
 Coeff-Com: -0.857D-02-0.724D-02 0.105D-01 0.199D-01-0.127D-02-0.377D-01
 Coeff-Com: -0.339D-01 0.406D-01 0.112D+00 0.216D-01-0.217D+00-0.354D+00
 Coeff-Com:  0.294D+00 0.116D+01
 Coeff:      0.481D-03 0.505D-03-0.213D-02-0.505D-03 0.362D-02 0.425D-02
 Coeff:     -0.857D-02-0.724D-02 0.105D-01 0.199D-01-0.127D-02-0.377D-01
 Coeff:     -0.339D-01 0.406D-01 0.112D+00 0.216D-01-0.217D+00-0.354D+00
 Coeff:      0.294D+00 0.116D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=9.54D-09 MaxDP=1.71D-06 DE= 4.55D-12 OVMax= 2.08D-07

 Cycle  47  Pass 1  IDiag  1:
 RMSU=  2.45D-09    CP:  1.00D+00  1.78D+00  2.12D+00  1.32D+00  1.03D+00
                    CP:  1.76D+00
 E= -2746.79701910813     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.21D-09 at cycle  47 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2746.79701910822     IErMin=20 ErrMin= 1.21D-09
 ErrMax= 1.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-15 BMatP= 1.50D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.19D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.22D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.60D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.60D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.86D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.224D-03 0.631D-03-0.846D-04-0.301D-02 0.255D-03 0.803D-02
 Coeff-Com: -0.132D-02-0.204D-01 0.280D-02 0.483D-01 0.285D-01-0.105D+00
 Coeff-Com: -0.202D+00 0.234D+00 0.101D+01
 Coeff:     -0.224D-03 0.631D-03-0.846D-04-0.301D-02 0.255D-03 0.803D-02
 Coeff:     -0.132D-02-0.204D-01 0.280D-02 0.483D-01 0.285D-01-0.105D+00
 Coeff:     -0.202D+00 0.234D+00 0.101D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.183 Goal=   None    Shift=    0.000
 RMSDP=4.37D-09 MaxDP=9.86D-07 DE= 8.19D-12 OVMax= 7.91D-08

 SCF Done:  E(UBHandHLYP) =  -2746.79701911     A.U. after   47 cycles
            NFock= 47  Conv=0.44D-08     -V/T= 2.0032
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7616 S= 0.5058
 <L.S>= 0.000000000000E+00
 KE= 2.738017456614D+03 PE=-9.728949076658D+03 EE= 2.633513024449D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7616,   after     0.7501
 Leave Link  502 at Thu Jul 22 10:06:18 2021, MaxMem=  4294967296 cpu:      6264.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21873636D+03


 **** Warning!!: The largest beta MO coefficient is  0.21419647D+03

 Leave Link  801 at Thu Jul 22 10:06:18 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 10:06:18 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 10:06:18 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 10:10:36 2021, MaxMem=  4294967296 cpu:      4086.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.97D+02 2.81D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D+01 8.31D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+00 2.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.61D-02 3.17D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-04 2.03D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-06 1.67D-04.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-08 1.57D-05.
     59 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.23D-10 1.43D-06.
      6 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.14D-12 1.13D-07.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-14 8.21D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.53D-16 2.27D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.37D-16 1.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.62D-15
 Solved reduced A of dimension   660 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      147.25 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 10:29:15 2021, MaxMem=  4294967296 cpu:     17882.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.51452-102.86263 -39.91445 -34.98520 -34.95983
 Alpha  occ. eigenvalues --  -34.94967 -19.92127 -19.89025 -19.89018 -19.84708
 Alpha  occ. eigenvalues --  -15.01855 -14.98574 -10.95793 -10.89700 -10.88533
 Alpha  occ. eigenvalues --  -10.80510 -10.76774 -10.73804  -9.94634  -7.60033
 Alpha  occ. eigenvalues --   -7.59235  -7.59161  -4.90167  -3.36538  -3.31695
 Alpha  occ. eigenvalues --   -3.29267  -1.39019  -1.37738  -1.30890  -1.28849
 Alpha  occ. eigenvalues --   -1.19932  -1.14259  -1.04901  -1.01999  -1.01457
 Alpha  occ. eigenvalues --   -0.91233  -0.90830  -0.86348  -0.84116  -0.77735
 Alpha  occ. eigenvalues --   -0.76639  -0.75209  -0.74171  -0.72456  -0.71418
 Alpha  occ. eigenvalues --   -0.71048  -0.69630  -0.68256  -0.67452  -0.67150
 Alpha  occ. eigenvalues --   -0.66021  -0.64594  -0.64305  -0.63514  -0.62235
 Alpha  occ. eigenvalues --   -0.60657  -0.60036  -0.59629  -0.58731  -0.58447
 Alpha  occ. eigenvalues --   -0.55820  -0.55100  -0.53906  -0.53023  -0.51955
 Alpha  occ. eigenvalues --   -0.51102  -0.47993  -0.46857  -0.45945  -0.45482
 Alpha  occ. eigenvalues --   -0.41558
 Alpha virt. eigenvalues --   -0.22088  -0.19761  -0.13296  -0.12404  -0.11693
 Alpha virt. eigenvalues --   -0.10410  -0.09362  -0.07938  -0.07859  -0.07227
 Alpha virt. eigenvalues --   -0.06342  -0.05903  -0.04865  -0.04660  -0.04391
 Alpha virt. eigenvalues --   -0.04007  -0.03051  -0.02728  -0.01943  -0.01688
 Alpha virt. eigenvalues --   -0.01271  -0.01023  -0.00276   0.00397   0.00950
 Alpha virt. eigenvalues --    0.01364   0.01646   0.02093   0.02392   0.02587
 Alpha virt. eigenvalues --    0.03012   0.03220   0.03742   0.03915   0.04248
 Alpha virt. eigenvalues --    0.04929   0.05241   0.05457   0.06053   0.06080
 Alpha virt. eigenvalues --    0.06454   0.06874   0.07197   0.07885   0.08287
 Alpha virt. eigenvalues --    0.08477   0.09252   0.09296   0.09770   0.10168
 Alpha virt. eigenvalues --    0.10277   0.11014   0.11596   0.12347   0.12533
 Alpha virt. eigenvalues --    0.12934   0.13413   0.13657   0.14084   0.15240
 Alpha virt. eigenvalues --    0.16176   0.16560   0.16714   0.17207   0.17830
 Alpha virt. eigenvalues --    0.18269   0.18349   0.18913   0.20044   0.20598
 Alpha virt. eigenvalues --    0.21290   0.21762   0.22684   0.22967   0.23551
 Alpha virt. eigenvalues --    0.23949   0.24396   0.24759   0.25492   0.25687
 Alpha virt. eigenvalues --    0.26078   0.26821   0.27124   0.28223   0.28510
 Alpha virt. eigenvalues --    0.28737   0.29167   0.30407   0.31162   0.31747
 Alpha virt. eigenvalues --    0.31849   0.32964   0.34063   0.34711   0.35409
 Alpha virt. eigenvalues --    0.36174   0.37632   0.38024   0.39749   0.40055
 Alpha virt. eigenvalues --    0.42194   0.45122   0.45524   0.46503   0.48859
 Alpha virt. eigenvalues --    0.50710   0.55639   0.59964   0.61454   0.63577
 Alpha virt. eigenvalues --    0.64807   0.65617   0.66270   0.67288   0.67887
 Alpha virt. eigenvalues --    0.69140   0.69194   0.69855   0.71805   0.72888
 Alpha virt. eigenvalues --    0.73244   0.75165   0.76532   0.78039   0.79821
 Alpha virt. eigenvalues --    0.80006   0.80999   0.82587   0.84132   0.85651
 Alpha virt. eigenvalues --    0.86983   0.87996   0.89832   0.91571   0.92891
 Alpha virt. eigenvalues --    0.93529   0.94359   0.95694   0.97560   0.97873
 Alpha virt. eigenvalues --    0.98936   0.99849   1.01242   1.01823   1.03661
 Alpha virt. eigenvalues --    1.04155   1.05906   1.06849   1.08664   1.10494
 Alpha virt. eigenvalues --    1.11689   1.12900   1.15235   1.17125   1.18018
 Alpha virt. eigenvalues --    1.21010   1.21560   1.21893   1.22521   1.24105
 Alpha virt. eigenvalues --    1.25142   1.25985   1.26812   1.28696   1.30322
 Alpha virt. eigenvalues --    1.30785   1.31984   1.32365   1.35644   1.36344
 Alpha virt. eigenvalues --    1.38309   1.39606   1.42493   1.45041   1.45325
 Alpha virt. eigenvalues --    1.47197   1.47652   1.48919   1.50426   1.51947
 Alpha virt. eigenvalues --    1.53077   1.54015   1.56123   1.57268   1.58299
 Alpha virt. eigenvalues --    1.60086   1.63195   1.64335   1.66006   1.66648
 Alpha virt. eigenvalues --    1.67821   1.69057   1.69635   1.72795   1.73355
 Alpha virt. eigenvalues --    1.76217   1.77136   1.79546   1.80582   1.82351
 Alpha virt. eigenvalues --    1.82528   1.84832   1.87786   1.88692   1.90116
 Alpha virt. eigenvalues --    1.93796   1.94794   1.95634   1.96907   1.99660
 Alpha virt. eigenvalues --    2.00075   2.00761   2.01269   2.03100   2.04767
 Alpha virt. eigenvalues --    2.05129   2.07433   2.08290   2.09429   2.10243
 Alpha virt. eigenvalues --    2.11366   2.12260   2.15421   2.16349   2.19594
 Alpha virt. eigenvalues --    2.21590   2.22828   2.23899   2.25783   2.26222
 Alpha virt. eigenvalues --    2.27621   2.29204   2.30239   2.31519   2.31606
 Alpha virt. eigenvalues --    2.34548   2.35141   2.36216   2.36585   2.38076
 Alpha virt. eigenvalues --    2.39349   2.39543   2.40612   2.41401   2.43919
 Alpha virt. eigenvalues --    2.45255   2.46507   2.48166   2.50969   2.51672
 Alpha virt. eigenvalues --    2.53192   2.55311   2.56638   2.58944   2.60382
 Alpha virt. eigenvalues --    2.61218   2.64566   2.65668   2.66330   2.66612
 Alpha virt. eigenvalues --    2.68385   2.70524   2.72268   2.73127   2.73909
 Alpha virt. eigenvalues --    2.75909   2.77606   2.79046   2.80725   2.80914
 Alpha virt. eigenvalues --    2.83097   2.85199   2.88154   2.90590   2.91645
 Alpha virt. eigenvalues --    2.94707   2.99156   3.01957   3.04960   3.09710
 Alpha virt. eigenvalues --    3.11193   3.14346   3.17750   3.19140   3.21921
 Alpha virt. eigenvalues --    3.26277   3.30210   3.35677   3.41190   3.43352
 Alpha virt. eigenvalues --    3.46614   3.47677   3.58654   3.59909   3.61160
 Alpha virt. eigenvalues --    3.88523   4.00348   4.14494   4.24583   4.31659
 Alpha virt. eigenvalues --    4.34449   4.38267   4.45833   4.48184   4.51015
 Alpha virt. eigenvalues --    4.56461   4.58177   4.60293   4.75380   4.84341
 Alpha virt. eigenvalues --    4.89921  41.63434
  Beta  occ. eigenvalues -- -325.51397-102.86037 -39.89186 -34.95160 -34.94193
  Beta  occ. eigenvalues --  -34.94022 -19.92094 -19.89047 -19.89026 -19.84648
  Beta  occ. eigenvalues --  -15.01747 -14.98515 -10.95651 -10.89707 -10.88560
  Beta  occ. eigenvalues --  -10.80508 -10.76770 -10.73805  -9.94418  -7.59270
  Beta  occ. eigenvalues --   -7.59093  -7.59031  -4.85065  -3.26948  -3.26768
  Beta  occ. eigenvalues --   -3.26555  -1.38970  -1.37674  -1.30818  -1.28790
  Beta  occ. eigenvalues --   -1.19791  -1.14151  -1.04624  -1.01424  -1.00221
  Beta  occ. eigenvalues --   -0.91036  -0.90691  -0.86276  -0.83813  -0.77328
  Beta  occ. eigenvalues --   -0.76097  -0.74458  -0.74084  -0.72316  -0.70974
  Beta  occ. eigenvalues --   -0.69346  -0.67977  -0.67044  -0.66468  -0.65145
  Beta  occ. eigenvalues --   -0.64240  -0.63831  -0.62183  -0.61765  -0.60219
  Beta  occ. eigenvalues --   -0.59839  -0.59522  -0.58532  -0.58379  -0.55371
  Beta  occ. eigenvalues --   -0.55072  -0.54698  -0.53555  -0.52853  -0.51521
  Beta  occ. eigenvalues --   -0.49316  -0.47139  -0.45943  -0.45043  -0.41343
  Beta virt. eigenvalues --   -0.23057  -0.19567  -0.18132  -0.13235  -0.12360
  Beta virt. eigenvalues --   -0.11654  -0.10233  -0.09312  -0.07879  -0.07757
  Beta virt. eigenvalues --   -0.07071  -0.06189  -0.05854  -0.04828  -0.04613
  Beta virt. eigenvalues --   -0.04345  -0.03918  -0.03015  -0.02688  -0.01908
  Beta virt. eigenvalues --   -0.01633  -0.01249  -0.00815  -0.00247   0.00427
  Beta virt. eigenvalues --    0.00976   0.01391   0.01690   0.02168   0.02414
  Beta virt. eigenvalues --    0.02636   0.03028   0.03247   0.03805   0.03977
  Beta virt. eigenvalues --    0.04266   0.04976   0.05289   0.05508   0.06080
  Beta virt. eigenvalues --    0.06149   0.06497   0.06922   0.07223   0.07923
  Beta virt. eigenvalues --    0.08323   0.08497   0.09284   0.09396   0.09798
  Beta virt. eigenvalues --    0.10214   0.10340   0.11053   0.11687   0.12415
  Beta virt. eigenvalues --    0.12561   0.12963   0.13516   0.13691   0.14143
  Beta virt. eigenvalues --    0.15407   0.16207   0.16685   0.16745   0.17241
  Beta virt. eigenvalues --    0.17882   0.18325   0.18394   0.19085   0.20140
  Beta virt. eigenvalues --    0.20660   0.21304   0.21886   0.22740   0.23039
  Beta virt. eigenvalues --    0.23596   0.24008   0.24474   0.24805   0.25552
  Beta virt. eigenvalues --    0.25718   0.26126   0.26894   0.27157   0.28270
  Beta virt. eigenvalues --    0.28554   0.28814   0.29267   0.30494   0.31224
  Beta virt. eigenvalues --    0.31815   0.32071   0.33108   0.34279   0.34885
  Beta virt. eigenvalues --    0.35692   0.36272   0.37957   0.38175   0.39903
  Beta virt. eigenvalues --    0.40273   0.42285   0.45453   0.45898   0.46661
  Beta virt. eigenvalues --    0.48974   0.51817   0.56067   0.60122   0.61564
  Beta virt. eigenvalues --    0.63619   0.64981   0.65692   0.66395   0.67392
  Beta virt. eigenvalues --    0.68019   0.69273   0.69299   0.70033   0.71897
  Beta virt. eigenvalues --    0.73020   0.73552   0.75299   0.76653   0.78178
  Beta virt. eigenvalues --    0.80079   0.80329   0.81159   0.82653   0.84318
  Beta virt. eigenvalues --    0.85749   0.87123   0.88097   0.89879   0.91705
  Beta virt. eigenvalues --    0.93004   0.93688   0.94450   0.95918   0.97651
  Beta virt. eigenvalues --    0.97938   0.99025   1.00092   1.01389   1.01890
  Beta virt. eigenvalues --    1.03788   1.04236   1.06149   1.07112   1.08726
  Beta virt. eigenvalues --    1.10580   1.12017   1.13163   1.15436   1.17221
  Beta virt. eigenvalues --    1.18163   1.21125   1.21685   1.22010   1.22578
  Beta virt. eigenvalues --    1.24179   1.25485   1.26201   1.27127   1.28928
  Beta virt. eigenvalues --    1.30462   1.30962   1.32058   1.32503   1.35735
  Beta virt. eigenvalues --    1.36395   1.38384   1.39640   1.42575   1.45145
  Beta virt. eigenvalues --    1.45394   1.47271   1.47744   1.48988   1.50509
  Beta virt. eigenvalues --    1.52035   1.53176   1.54124   1.56205   1.57343
  Beta virt. eigenvalues --    1.58414   1.60185   1.63240   1.64384   1.66118
  Beta virt. eigenvalues --    1.66714   1.67920   1.69130   1.69749   1.72889
  Beta virt. eigenvalues --    1.73444   1.76289   1.77234   1.79607   1.80716
  Beta virt. eigenvalues --    1.82493   1.82657   1.84977   1.87854   1.89045
  Beta virt. eigenvalues --    1.90201   1.93972   1.94883   1.95693   1.96994
  Beta virt. eigenvalues --    1.99690   2.00132   2.00791   2.01317   2.03198
  Beta virt. eigenvalues --    2.04839   2.05187   2.07464   2.08404   2.09508
  Beta virt. eigenvalues --    2.10355   2.11785   2.12341   2.15651   2.16463
  Beta virt. eigenvalues --    2.19700   2.21687   2.23056   2.24088   2.25940
  Beta virt. eigenvalues --    2.26337   2.27738   2.29362   2.30429   2.31657
  Beta virt. eigenvalues --    2.31951   2.34930   2.35361   2.36737   2.36858
  Beta virt. eigenvalues --    2.38337   2.39478   2.39638   2.41427   2.42091
  Beta virt. eigenvalues --    2.44326   2.45563   2.47024   2.48673   2.51179
  Beta virt. eigenvalues --    2.51846   2.53598   2.55738   2.56752   2.59284
  Beta virt. eigenvalues --    2.60626   2.61577   2.64747   2.65771   2.66757
  Beta virt. eigenvalues --    2.66884   2.69225   2.71328   2.72540   2.73367
  Beta virt. eigenvalues --    2.74023   2.76008   2.77817   2.80011   2.80947
  Beta virt. eigenvalues --    2.81878   2.83430   2.85376   2.88357   2.90655
  Beta virt. eigenvalues --    2.91754   2.94816   2.99485   3.02013   3.04986
  Beta virt. eigenvalues --    3.09831   3.11231   3.14429   3.17791   3.19199
  Beta virt. eigenvalues --    3.21931   3.26327   3.30307   3.35689   3.41197
  Beta virt. eigenvalues --    3.43362   3.46644   3.47683   3.58956   3.60400
  Beta virt. eigenvalues --    3.61394   3.90500   4.01222   4.15142   4.24689
  Beta virt. eigenvalues --    4.31755   4.34523   4.38323   4.45855   4.48254
  Beta virt. eigenvalues --    4.51103   4.56486   4.58385   4.60547   4.75388
  Beta virt. eigenvalues --    4.84334   4.89962  41.64891
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.189022  -1.967986   0.466150   0.442420   0.481688  -0.189474
     2  C   -1.967986   9.343258  -0.153760  -0.055991  -0.100762  -1.076889
     3  H    0.466150  -0.153760   0.536962  -0.018627  -0.041780   0.053875
     4  H    0.442420  -0.055991  -0.018627   0.552476  -0.028523  -0.009411
     5  H    0.481688  -0.100762  -0.041780  -0.028523   0.526443  -0.037162
     6  C   -0.189474  -1.076889   0.053875  -0.009411  -0.037162   6.753334
     7  O   -0.014179  -0.083937  -0.005772   0.002962  -0.000843   0.234122
     8  O   -0.069874  -0.011832   0.001285   0.000617  -0.000767   0.322649
     9  H   -0.022147   0.084054  -0.009854   0.005659  -0.009049  -0.072376
    10  N    0.143546   0.045459   0.007987  -0.025200   0.014906  -0.061816
    11  H   -0.267409   0.610145  -0.018693  -0.006765   0.003094  -0.141956
    12  H    0.107107  -0.124930  -0.003371   0.012440   0.003210  -0.060858
    13  H   -0.008316  -0.057653   0.009373  -0.026174   0.002378   0.021295
    14  H   -0.000044   0.004410   0.000006   0.000124  -0.000138   0.002855
    15  C   -0.039012  -0.022271   0.000085  -0.001855   0.000118  -0.149340
    16  H   -0.000174   0.000106   0.000004   0.000011  -0.000018   0.000198
    17  H   -0.000020  -0.000711  -0.000001  -0.000001   0.000012  -0.000923
    18  C   -0.011700  -0.060620   0.000062  -0.000114  -0.000134  -0.057769
    19  H    0.004546   0.004777  -0.000054  -0.000014   0.000271  -0.004423
    20  O   -0.019188  -0.025306  -0.000588   0.000360  -0.000038  -0.076581
    21  C   -0.039174  -0.109754   0.000168   0.000776  -0.001034   0.036701
    22  N    0.029398   0.096072   0.000079   0.002800   0.000890  -0.155791
    23  H   -0.003046  -0.005650  -0.000018   0.000229  -0.000186   0.001964
    24  O   -0.000164  -0.002236  -0.000003  -0.000019   0.000006  -0.002617
    25  H   -0.000115  -0.000100  -0.000002  -0.000021   0.000000   0.000477
    26  H   -0.000055   0.000274   0.000004  -0.000004  -0.000003  -0.000287
    27  Cu  -0.759851  -0.348108   0.007466  -0.011670  -0.020217   0.589292
    28  Cl  -0.051945   0.038979  -0.005977   0.003496   0.001329  -0.285009
               7          8          9         10         11         12
     1  C   -0.014179  -0.069874  -0.022147   0.143546  -0.267409   0.107107
     2  C   -0.083937  -0.011832   0.084054   0.045459   0.610145  -0.124930
     3  H   -0.005772   0.001285  -0.009854   0.007987  -0.018693  -0.003371
     4  H    0.002962   0.000617   0.005659  -0.025200  -0.006765   0.012440
     5  H   -0.000843  -0.000767  -0.009049   0.014906   0.003094   0.003210
     6  C    0.234122   0.322649  -0.072376  -0.061816  -0.141956  -0.060858
     7  O    8.097961  -0.043884   0.012147  -0.004581   0.014097   0.022325
     8  O   -0.043884   8.079011   0.209507   0.007648   0.000623  -0.000365
     9  H    0.012147   0.209507   0.381359  -0.009888   0.012712   0.000126
    10  N   -0.004581   0.007648  -0.009888   7.187992  -0.085434   0.332463
    11  H    0.014097   0.000623   0.012712  -0.085434   0.622745  -0.010380
    12  H    0.022325  -0.000365   0.000126   0.332463  -0.010380   0.526727
    13  H   -0.013898  -0.001762  -0.002359   0.232698   0.004967  -0.090985
    14  H    0.001412   0.000105   0.000069  -0.000420   0.000495   0.005028
    15  C   -0.006436  -0.002293  -0.000607  -0.028751   0.005106  -0.018323
    16  H    0.000156   0.000001   0.000005  -0.000472   0.000093  -0.000958
    17  H   -0.000263  -0.000003  -0.000005   0.000646  -0.000023   0.000123
    18  C   -0.008806  -0.000174  -0.000073  -0.009291   0.005530   0.000448
    19  H   -0.001143  -0.000031  -0.000068   0.010353  -0.000663   0.009150
    20  O    0.008877   0.000440   0.000253  -0.008394   0.012944   0.018204
    21  C   -0.013562  -0.000035   0.000702  -0.041523   0.005636  -0.023100
    22  N    0.036397   0.001620  -0.000665   0.088249  -0.005753   0.034665
    23  H    0.000122   0.000071   0.000082  -0.005721   0.002887   0.002057
    24  O   -0.002359   0.000001  -0.000011   0.001359   0.000200  -0.000647
    25  H   -0.000219  -0.000005  -0.000001  -0.000383  -0.000021   0.000307
    26  H    0.000050   0.000001   0.000001   0.000133   0.000025  -0.000188
    27  Cu   0.038308  -0.063834   0.001872  -0.615484  -0.051571  -0.156706
    28  Cl   0.014475   0.011305   0.001866   0.127727   0.084445   0.027930
              13         14         15         16         17         18
     1  C   -0.008316  -0.000044  -0.039012  -0.000174  -0.000020  -0.011700
     2  C   -0.057653   0.004410  -0.022271   0.000106  -0.000711  -0.060620
     3  H    0.009373   0.000006   0.000085   0.000004  -0.000001   0.000062
     4  H   -0.026174   0.000124  -0.001855   0.000011  -0.000001  -0.000114
     5  H    0.002378  -0.000138   0.000118  -0.000018   0.000012  -0.000134
     6  C    0.021295   0.002855  -0.149340   0.000198  -0.000923  -0.057769
     7  O   -0.013898   0.001412  -0.006436   0.000156  -0.000263  -0.008806
     8  O   -0.001762   0.000105  -0.002293   0.000001  -0.000003  -0.000174
     9  H   -0.002359   0.000069  -0.000607   0.000005  -0.000005  -0.000073
    10  N    0.232698  -0.000420  -0.028751  -0.000472   0.000646  -0.009291
    11  H    0.004967   0.000495   0.005106   0.000093  -0.000023   0.005530
    12  H   -0.090985   0.005028  -0.018323  -0.000958   0.000123   0.000448
    13  H    0.638392  -0.002815   0.026134  -0.000042   0.000120   0.005963
    14  H   -0.002815   0.692348   0.182913   0.008023  -0.031870  -0.009680
    15  C    0.026134   0.182913  10.114537   0.027774  -0.059454  -3.776485
    16  H   -0.000042   0.008023   0.027774   0.513927  -0.025478   0.330117
    17  H    0.000120  -0.031870  -0.059454  -0.025478   0.474585   0.460165
    18  C    0.005963  -0.009680  -3.776485   0.330117   0.460165  10.624751
    19  H   -0.000568   0.000746   0.103558  -0.020494   0.003305  -0.026240
    20  O   -0.002541   0.003621  -0.076732   0.001343  -0.004700   0.125526
    21  C   -0.002608   0.042971  -0.564923   0.002276   0.010526   0.136165
    22  N   -0.017096  -0.031603   0.059422   0.007650  -0.001781  -0.133894
    23  H   -0.003264   0.011015  -0.101888   0.000737  -0.001253   0.039103
    24  O    0.000234   0.001726  -0.068801   0.001102  -0.005512   0.050501
    25  H    0.000120   0.005883  -0.275007  -0.037389  -0.021726   0.606041
    26  H    0.000043   0.000500   0.017572   0.000910   0.000591  -0.001067
    27  Cu   0.055122  -0.039234   0.694086   0.007048  -0.023677  -1.658125
    28  Cl  -0.031996  -0.004610  -0.009311  -0.000980   0.000196   0.020888
              19         20         21         22         23         24
     1  C    0.004546  -0.019188  -0.039174   0.029398  -0.003046  -0.000164
     2  C    0.004777  -0.025306  -0.109754   0.096072  -0.005650  -0.002236
     3  H   -0.000054  -0.000588   0.000168   0.000079  -0.000018  -0.000003
     4  H   -0.000014   0.000360   0.000776   0.002800   0.000229  -0.000019
     5  H    0.000271  -0.000038  -0.001034   0.000890  -0.000186   0.000006
     6  C   -0.004423  -0.076581   0.036701  -0.155791   0.001964  -0.002617
     7  O   -0.001143   0.008877  -0.013562   0.036397   0.000122  -0.002359
     8  O   -0.000031   0.000440  -0.000035   0.001620   0.000071   0.000001
     9  H   -0.000068   0.000253   0.000702  -0.000665   0.000082  -0.000011
    10  N    0.010353  -0.008394  -0.041523   0.088249  -0.005721   0.001359
    11  H   -0.000663   0.012944   0.005636  -0.005753   0.002887   0.000200
    12  H    0.009150   0.018204  -0.023100   0.034665   0.002057  -0.000647
    13  H   -0.000568  -0.002541  -0.002608  -0.017096  -0.003264   0.000234
    14  H    0.000746   0.003621   0.042971  -0.031603   0.011015   0.001726
    15  C    0.103558  -0.076732  -0.564923   0.059422  -0.101888  -0.068801
    16  H   -0.020494   0.001343   0.002276   0.007650   0.000737   0.001102
    17  H    0.003305  -0.004700   0.010526  -0.001781  -0.001253  -0.005512
    18  C   -0.026240   0.125526   0.136165  -0.133894   0.039103   0.050501
    19  H    0.654122   0.004325   0.026957  -0.079467   0.113794  -0.001495
    20  O    0.004325   8.053913   0.252445  -0.049088   0.007675  -0.117798
    21  C    0.026957   0.252445   6.216207   0.160693   0.041610   0.466610
    22  N   -0.079467  -0.049088   0.160693   7.956613   0.133568  -0.016830
    23  H    0.113794   0.007675   0.041610   0.133568   0.496144   0.000175
    24  O   -0.001495  -0.117798   0.466610  -0.016830   0.000175   7.967952
    25  H    0.005471   0.003040  -0.088483  -0.017373   0.001602   0.015589
    26  H   -0.000969  -0.008225  -0.041719  -0.001925   0.000100   0.233325
    27  Cu  -0.080543  -0.066217  -0.942214  -0.970101  -0.028023  -0.101088
    28  Cl   0.021423   0.094883   0.101834   0.019016   0.008286   0.000047
              25         26         27         28
     1  C   -0.000115  -0.000055  -0.759851  -0.051945
     2  C   -0.000100   0.000274  -0.348108   0.038979
     3  H   -0.000002   0.000004   0.007466  -0.005977
     4  H   -0.000021  -0.000004  -0.011670   0.003496
     5  H    0.000000  -0.000003  -0.020217   0.001329
     6  C    0.000477  -0.000287   0.589292  -0.285009
     7  O   -0.000219   0.000050   0.038308   0.014475
     8  O   -0.000005   0.000001  -0.063834   0.011305
     9  H   -0.000001   0.000001   0.001872   0.001866
    10  N   -0.000383   0.000133  -0.615484   0.127727
    11  H   -0.000021   0.000025  -0.051571   0.084445
    12  H    0.000307  -0.000188  -0.156706   0.027930
    13  H    0.000120   0.000043   0.055122  -0.031996
    14  H    0.005883   0.000500  -0.039234  -0.004610
    15  C   -0.275007   0.017572   0.694086  -0.009311
    16  H   -0.037389   0.000910   0.007048  -0.000980
    17  H   -0.021726   0.000591  -0.023677   0.000196
    18  C    0.606041  -0.001067  -1.658125   0.020888
    19  H    0.005471  -0.000969  -0.080543   0.021423
    20  O    0.003040  -0.008225  -0.066217   0.094883
    21  C   -0.088483  -0.041719  -0.942214   0.101834
    22  N   -0.017373  -0.001925  -0.970101   0.019016
    23  H    0.001602   0.000100  -0.028023   0.008286
    24  O    0.015589   0.233325  -0.101088   0.000047
    25  H    0.684947   0.002574   0.005727  -0.001014
    26  H    0.002574   0.348298   0.008421  -0.002093
    27  Cu   0.005727   0.008421  35.024653  -1.001552
    28  Cl  -0.001014  -0.002093  -1.001552  17.707083
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.047634   0.031310   0.001303  -0.003052  -0.000356   0.011752
     2  C    0.031310  -0.045660  -0.002667   0.002364   0.001577  -0.002674
     3  H    0.001303  -0.002667  -0.000102   0.000018   0.000020   0.001543
     4  H   -0.003052   0.002364   0.000018  -0.000197  -0.000076   0.000682
     5  H   -0.000356   0.001577   0.000020  -0.000076   0.000047  -0.001615
     6  C    0.011752  -0.002674   0.001543   0.000682  -0.001615   0.017779
     7  O    0.001194   0.011009  -0.000031   0.000062   0.000240  -0.026182
     8  O    0.000293   0.001082  -0.000142   0.000015   0.000224  -0.004165
     9  H    0.000577  -0.000705   0.000033   0.000054  -0.000091   0.001032
    10  N   -0.002207   0.014490   0.000153  -0.000308   0.000018  -0.018657
    11  H    0.001889   0.001594  -0.000120   0.000315   0.000132  -0.003222
    12  H   -0.001398   0.008072   0.000121   0.000007  -0.000010  -0.006873
    13  H    0.004306  -0.008066  -0.000080   0.000183   0.000056   0.002994
    14  H    0.000025  -0.000334   0.000003   0.000003  -0.000005   0.000243
    15  C    0.001536   0.005812  -0.000031   0.000066   0.000139  -0.009366
    16  H   -0.000001  -0.000034   0.000000   0.000000   0.000000   0.000013
    17  H   -0.000003   0.000051   0.000000   0.000000   0.000001  -0.000088
    18  C    0.000233   0.002110  -0.000012   0.000016   0.000041  -0.003458
    19  H   -0.000247  -0.000610   0.000001  -0.000024  -0.000012   0.001480
    20  O    0.002731   0.014361   0.000044   0.000106   0.000100  -0.017119
    21  C    0.000226  -0.001047  -0.000011  -0.000007  -0.000008   0.004854
    22  N   -0.000317   0.001429  -0.000052  -0.000085   0.000122  -0.008899
    23  H    0.000216   0.000294   0.000001   0.000024   0.000011  -0.000496
    24  O    0.000027   0.000301   0.000001   0.000001   0.000000  -0.000242
    25  H    0.000017   0.000069   0.000000   0.000001   0.000000  -0.000022
    26  H   -0.000003  -0.000042   0.000000   0.000000   0.000000   0.000107
    27  Cu  -0.003647  -0.031566   0.000141   0.000018  -0.000736   0.058592
    28  Cl  -0.000707  -0.008611  -0.000243  -0.000031   0.000085   0.003581
               7          8          9         10         11         12
     1  C    0.001194   0.000293   0.000577  -0.002207   0.001889  -0.001398
     2  C    0.011009   0.001082  -0.000705   0.014490   0.001594   0.008072
     3  H   -0.000031  -0.000142   0.000033   0.000153  -0.000120   0.000121
     4  H    0.000062   0.000015   0.000054  -0.000308   0.000315   0.000007
     5  H    0.000240   0.000224  -0.000091   0.000018   0.000132  -0.000010
     6  C   -0.026182  -0.004165   0.001032  -0.018657  -0.003222  -0.006873
     7  O    0.029933   0.001089  -0.000370   0.008322  -0.000599  -0.000098
     8  O    0.001089  -0.000558  -0.000151   0.000928   0.000244   0.000175
     9  H   -0.000370  -0.000151   0.000225  -0.000175  -0.000165  -0.000083
    10  N    0.008322   0.000928  -0.000175   0.038044   0.001272   0.003370
    11  H   -0.000599   0.000244  -0.000165   0.001272  -0.001943  -0.000772
    12  H   -0.000098   0.000175  -0.000083   0.003370  -0.000772  -0.003572
    13  H   -0.000216  -0.000076  -0.000014   0.000101  -0.000468   0.000463
    14  H   -0.000281  -0.000012   0.000001  -0.000467  -0.000020  -0.000123
    15  C    0.005952   0.000281  -0.000095   0.007575  -0.000759   0.000957
    16  H    0.000004   0.000000   0.000000  -0.000038   0.000011   0.000145
    17  H    0.000053   0.000001   0.000000   0.000096   0.000004  -0.000004
    18  C    0.001687   0.000031  -0.000020   0.002440   0.000005   0.000740
    19  H   -0.000042  -0.000003   0.000007  -0.000862  -0.000024  -0.001045
    20  O    0.003870   0.000091  -0.000171   0.004742  -0.001683  -0.002834
    21  C   -0.002228  -0.000096   0.000023  -0.002423   0.000142  -0.000073
    22  N    0.004625   0.000079  -0.000045   0.013351   0.001408   0.005870
    23  H   -0.000075   0.000003  -0.000006   0.000121  -0.000225  -0.000623
    24  O   -0.000151  -0.000002  -0.000002   0.000016  -0.000066  -0.000117
    25  H   -0.000063  -0.000001   0.000000  -0.000055  -0.000017  -0.000067
    26  H   -0.000046  -0.000001   0.000000  -0.000014  -0.000006  -0.000018
    27  Cu  -0.031137  -0.000020   0.000489  -0.051356   0.002085  -0.010520
    28  Cl   0.005257   0.000378  -0.000105  -0.000223   0.001955   0.006596
              13         14         15         16         17         18
     1  C    0.004306   0.000025   0.001536  -0.000001  -0.000003   0.000233
     2  C   -0.008066  -0.000334   0.005812  -0.000034   0.000051   0.002110
     3  H   -0.000080   0.000003  -0.000031   0.000000   0.000000  -0.000012
     4  H    0.000183   0.000003   0.000066   0.000000   0.000000   0.000016
     5  H    0.000056  -0.000005   0.000139   0.000000   0.000001   0.000041
     6  C    0.002994   0.000243  -0.009366   0.000013  -0.000088  -0.003458
     7  O   -0.000216  -0.000281   0.005952   0.000004   0.000053   0.001687
     8  O   -0.000076  -0.000012   0.000281   0.000000   0.000001   0.000031
     9  H   -0.000014   0.000001  -0.000095   0.000000   0.000000  -0.000020
    10  N    0.000101  -0.000467   0.007575  -0.000038   0.000096   0.002440
    11  H   -0.000468  -0.000020  -0.000759   0.000011   0.000004   0.000005
    12  H    0.000463  -0.000123   0.000957   0.000145  -0.000004   0.000740
    13  H   -0.000848   0.000015  -0.000511  -0.000022   0.000004  -0.000142
    14  H    0.000015   0.007454  -0.001688   0.000367  -0.001017   0.005520
    15  C   -0.000511  -0.001688  -0.025601  -0.002063   0.003584  -0.018846
    16  H   -0.000022   0.000367  -0.002063  -0.000467  -0.000185   0.001973
    17  H    0.000004  -0.001017   0.003584  -0.000185   0.001800  -0.002816
    18  C   -0.000142   0.005520  -0.018846   0.001973  -0.002816   0.076584
    19  H    0.000292  -0.002058   0.034502  -0.000353  -0.000284  -0.043307
    20  O    0.000083  -0.000044   0.004163   0.000108   0.000503   0.009233
    21  C    0.000021  -0.004579   0.020130   0.000723  -0.000506  -0.044975
    22  N   -0.000762   0.000396   0.019126  -0.000042   0.000547   0.038170
    23  H   -0.000025   0.000351  -0.000450   0.000186  -0.000066  -0.002600
    24  O    0.000004   0.000176  -0.003849   0.000099   0.000045   0.005579
    25  H   -0.000001   0.000454   0.000402   0.000120  -0.000405  -0.002152
    26  H    0.000002   0.000002   0.003462   0.000006  -0.000128  -0.004550
    27  Cu   0.004321  -0.000608  -0.035272  -0.000558  -0.000700  -0.039481
    28  Cl  -0.001932   0.001015  -0.006975  -0.000097  -0.000103  -0.002358
              19         20         21         22         23         24
     1  C   -0.000247   0.002731   0.000226  -0.000317   0.000216   0.000027
     2  C   -0.000610   0.014361  -0.001047   0.001429   0.000294   0.000301
     3  H    0.000001   0.000044  -0.000011  -0.000052   0.000001   0.000001
     4  H   -0.000024   0.000106  -0.000007  -0.000085   0.000024   0.000001
     5  H   -0.000012   0.000100  -0.000008   0.000122   0.000011   0.000000
     6  C    0.001480  -0.017119   0.004854  -0.008899  -0.000496  -0.000242
     7  O   -0.000042   0.003870  -0.002228   0.004625  -0.000075  -0.000151
     8  O   -0.000003   0.000091  -0.000096   0.000079   0.000003  -0.000002
     9  H    0.000007  -0.000171   0.000023  -0.000045  -0.000006  -0.000002
    10  N   -0.000862   0.004742  -0.002423   0.013351   0.000121   0.000016
    11  H   -0.000024  -0.001683   0.000142   0.001408  -0.000225  -0.000066
    12  H   -0.001045  -0.002834  -0.000073   0.005870  -0.000623  -0.000117
    13  H    0.000292   0.000083   0.000021  -0.000762  -0.000025   0.000004
    14  H   -0.002058  -0.000044  -0.004579   0.000396   0.000351   0.000176
    15  C    0.034502   0.004163   0.020130   0.019126  -0.000450  -0.003849
    16  H   -0.000353   0.000108   0.000723  -0.000042   0.000186   0.000099
    17  H   -0.000284   0.000503  -0.000506   0.000547  -0.000066   0.000045
    18  C   -0.043307   0.009233  -0.044975   0.038170  -0.002600   0.005579
    19  H    0.005203  -0.002035  -0.002039  -0.013621  -0.001926  -0.000081
    20  O   -0.002035  -0.033489  -0.011048   0.036734  -0.001186  -0.002217
    21  C   -0.002039  -0.011048   0.069179  -0.017365  -0.000761  -0.009943
    22  N   -0.013621   0.036734  -0.017365   0.092257   0.002380   0.001897
    23  H   -0.001926  -0.001186  -0.000761   0.002380  -0.002536  -0.000104
    24  O   -0.000081  -0.002217  -0.009943   0.001897  -0.000104   0.011250
    25  H    0.000824  -0.000736   0.000422  -0.000140  -0.000013  -0.000404
    26  H    0.000051  -0.000887   0.000430  -0.000547  -0.000035  -0.000807
    27  Cu   0.031386  -0.043657   0.054602  -0.139561   0.004161  -0.000559
    28  Cl  -0.000140   0.005561   0.004294  -0.012003   0.001966   0.000703
              25         26         27         28
     1  C    0.000017  -0.000003  -0.003647  -0.000707
     2  C    0.000069  -0.000042  -0.031566  -0.008611
     3  H    0.000000   0.000000   0.000141  -0.000243
     4  H    0.000001   0.000000   0.000018  -0.000031
     5  H    0.000000   0.000000  -0.000736   0.000085
     6  C   -0.000022   0.000107   0.058592   0.003581
     7  O   -0.000063  -0.000046  -0.031137   0.005257
     8  O   -0.000001  -0.000001  -0.000020   0.000378
     9  H    0.000000   0.000000   0.000489  -0.000105
    10  N   -0.000055  -0.000014  -0.051356  -0.000223
    11  H   -0.000017  -0.000006   0.002085   0.001955
    12  H   -0.000067  -0.000018  -0.010520   0.006596
    13  H   -0.000001   0.000002   0.004321  -0.001932
    14  H    0.000454   0.000002  -0.000608   0.001015
    15  C    0.000402   0.003462  -0.035272  -0.006975
    16  H    0.000120   0.000006  -0.000558  -0.000097
    17  H   -0.000405  -0.000128  -0.000700  -0.000103
    18  C   -0.002152  -0.004550  -0.039481  -0.002358
    19  H    0.000824   0.000051   0.031386  -0.000140
    20  O   -0.000736  -0.000887  -0.043657   0.005561
    21  C    0.000422   0.000430   0.054602   0.004294
    22  N   -0.000140  -0.000547  -0.139561  -0.012003
    23  H   -0.000013  -0.000035   0.004161   0.001966
    24  O   -0.000404  -0.000807  -0.000559   0.000703
    25  H    0.001016   0.000136   0.001484  -0.000058
    26  H    0.000136   0.007134   0.002530  -0.000098
    27  Cu   0.001484   0.002530   0.878470   0.028278
    28  Cl  -0.000058  -0.000098   0.028278   0.226677
 Mulliken charges and spin densities:
               1          2
     1  C   -0.400004  -0.001939
     2  C   -0.019036  -0.006094
     3  H    0.174995  -0.000111
     4  H    0.160018   0.000151
     5  H    0.206310  -0.000095
     6  C    0.365921   0.001575
     7  O   -0.283528   0.011777
     8  O   -0.440027  -0.000313
     9  H    0.416688   0.000240
    10  N   -0.303808   0.018255
    11  H    0.202923   0.000967
    12  H    0.388503  -0.001714
    13  H    0.265239  -0.000318
    14  H    0.156165   0.004789
    15  C   -0.029817   0.002181
    16  H    0.184523  -0.000104
    17  H    0.227135   0.000386
    18  C   -0.651088  -0.020356
    19  H    0.253374   0.005034
    20  O   -0.132452  -0.034675
    21  C    0.365855   0.057939
    22  N   -0.145766   0.024952
    23  H    0.287829  -0.001411
    24  O   -0.419246   0.001556
    25  H    0.110082   0.000812
    26  H    0.443714   0.006679
    27  Cu  -0.493780   0.677178
    28  Cl   0.109279   0.252660
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.141319  -0.001994
     2  C    0.183888  -0.005127
     6  C    0.365921   0.001575
     7  O   -0.283528   0.011777
     8  O   -0.023339  -0.000072
    10  N    0.349933   0.016224
    15  C    0.126347   0.006969
    18  C   -0.129348  -0.019262
    20  O   -0.132452  -0.034675
    21  C    0.365855   0.057939
    22  N    0.395437   0.028575
    24  O    0.024468   0.008234
    27  Cu  -0.493780   0.677178
    28  Cl   0.109279   0.252660
 APT charges:
               1
     1  C    0.040742
     2  C    0.296275
     3  H    0.020673
     4  H    0.016242
     5  H    0.011168
     6  C    1.279191
     7  O   -0.876112
     8  O   -0.853410
     9  H    0.386571
    10  N   -0.666273
    11  H    0.038323
    12  H    0.198795
    13  H    0.158872
    14  H   -0.055827
    15  C    0.103319
    16  H    0.075469
    17  H    0.060060
    18  C    0.024209
    19  H    0.182483
    20  O   -0.734278
    21  C    1.008944
    22  N   -0.317114
    23  H    0.157371
    24  O   -0.766686
    25  H    0.011553
    26  H    0.445388
    27  Cu   1.265344
    28  Cl  -0.511294
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.088826
     2  C    0.334598
     6  C    1.279191
     7  O   -0.876112
     8  O   -0.466839
    10  N   -0.308606
    15  C    0.047492
    18  C    0.171292
    20  O   -0.734278
    21  C    1.008944
    22  N    0.022740
    24  O   -0.321298
    27  Cu   1.265344
    28  Cl  -0.511294
 Electronic spatial extent (au):  <R**2>=           3992.0421
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.0697    Y=             -5.8640    Z=             -2.0849  Tot=              7.4361
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -12.0629   YY=            -86.9657   ZZ=            -98.2387
   XY=              1.1313   XZ=              4.3860   YZ=              0.9964
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             53.6929   YY=            -21.2100   ZZ=            -32.4829
   XY=              1.1313   XZ=              4.3860   YZ=              0.9964
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             22.1361  YYY=            -36.4766  ZZZ=             -5.6339  XYY=             23.9282
  XXY=              0.4359  XXZ=             -2.5225  XZZ=             17.5627  YZZ=             14.6378
  YYZ=             14.4163  XYZ=             16.4718
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2317.7509 YYYY=           -797.8579 ZZZZ=           -466.6789 XXXY=            -33.0669
 XXXZ=            127.5055 YYYX=             29.4881 YYYZ=              3.5076 ZZZX=             -5.2591
 ZZZY=             -1.1959 XXYY=           -596.6396 XXZZ=           -618.1498 YYZZ=           -215.5762
 XXYZ=             45.3127 YYXZ=             65.1395 ZZXY=              7.7805
 N-N= 1.610621576487D+03 E-N=-9.728949076333D+03  KE= 2.738017456614D+03
  Exact polarizability: 189.268   2.843 132.882  -1.232  -0.384 119.604
 Approx polarizability: 197.508   4.403 165.683   1.227  -4.128 161.283
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00032      -0.36245      -0.12933      -0.12090
     2  C(13)             -0.00085      -0.96101      -0.34291      -0.32056
     3  H(1)              -0.00001      -0.06275      -0.02239      -0.02093
     4  H(1)               0.00000      -0.01018      -0.00363      -0.00340
     5  H(1)               0.00001       0.05840       0.02084       0.01948
     6  C(13)             -0.00143      -1.60952      -0.57432      -0.53688
     7  O(17)              0.01169      -7.08840      -2.52932      -2.36444
     8  O(17)              0.00100      -0.60802      -0.21696      -0.20281
     9  H(1)               0.00010       0.45591       0.16268       0.15208
    10  N(14)              0.00130       0.41946       0.14967       0.13992
    11  H(1)               0.00004       0.17900       0.06387       0.05971
    12  H(1)               0.00057       2.54000       0.90634       0.84725
    13  H(1)              -0.00030      -1.35005      -0.48173      -0.45033
    14  H(1)               0.00181       8.09444       2.88830       2.70002
    15  C(13)             -0.00880      -9.88847      -3.52845      -3.29844
    16  H(1)               0.00001       0.05659       0.02019       0.01888
    17  H(1)               0.00046       2.06454       0.73668       0.68866
    18  C(13)              0.00154       1.73295       0.61836       0.57805
    19  H(1)               0.00284      12.68849       4.52757       4.23243
    20  O(17)              0.05467     -33.13999     -11.82517     -11.05431
    21  C(13)              0.05224      58.73216      20.95709      19.59094
    22  N(14)              0.03391      10.95775       3.91000       3.65511
    23  H(1)              -0.00066      -2.93297      -1.04656      -0.97833
    24  O(17)              0.02258     -13.69070      -4.88518      -4.56672
    25  H(1)              -0.00001      -0.02350      -0.00838      -0.00784
    26  H(1)               0.00280      12.49955       4.46015       4.16940
    27  Cu(63)             0.01678      19.89736       7.09987       6.63704
    28  Cl(35)             0.08922      39.11979      13.95891      13.04896
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002902     -0.001609     -0.001293
     2   Atom        0.010943     -0.004429     -0.006514
     3   Atom        0.002289     -0.001193     -0.001096
     4   Atom        0.002033     -0.000784     -0.001249
     5   Atom        0.002378     -0.001358     -0.001020
     6   Atom        0.010087     -0.001544     -0.008543
     7   Atom       -0.013843      0.027886     -0.014043
     8   Atom        0.004589     -0.000065     -0.004524
     9   Atom        0.001822     -0.000734     -0.001088
    10   Atom       -0.001879     -0.031851      0.033730
    11   Atom        0.008473     -0.005579     -0.002894
    12   Atom       -0.004081      0.013494     -0.009413
    13   Atom        0.000464      0.002818     -0.003282
    14   Atom        0.002372     -0.002562      0.000189
    15   Atom        0.010394     -0.007307     -0.003087
    16   Atom        0.001937     -0.000631     -0.001306
    17   Atom        0.001800     -0.001083     -0.000716
    18   Atom        0.003852     -0.001289     -0.002563
    19   Atom        0.004856     -0.001757     -0.003099
    20   Atom        0.071693      0.072056     -0.143749
    21   Atom       -0.015848     -0.027850      0.043698
    22   Atom       -0.053769     -0.043189      0.096958
    23   Atom       -0.001497      0.007903     -0.006407
    24   Atom       -0.012808      0.001553      0.011255
    25   Atom        0.002803     -0.001207     -0.001596
    26   Atom        0.001654     -0.000749     -0.000905
    27   Atom       -1.138303     -2.197138      3.335441
    28   Atom       -0.605511     -0.670833      1.276344
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000708      0.000201      0.000054
     2   Atom        0.000694     -0.000927      0.002429
     3   Atom        0.000257     -0.000149     -0.000022
     4   Atom        0.001632      0.000123      0.000071
     5   Atom        0.000400      0.001125      0.000153
     6   Atom       -0.005512      0.002031     -0.000632
     7   Atom       -0.045816      0.014815     -0.033289
     8   Atom       -0.002565      0.002066     -0.000854
     9   Atom       -0.001190      0.000571     -0.000222
    10   Atom        0.014536      0.047180      0.011222
    11   Atom        0.004061     -0.004386     -0.001347
    12   Atom        0.009190      0.004627      0.011315
    13   Atom        0.007245      0.001871      0.000108
    14   Atom       -0.001505     -0.004289      0.001316
    15   Atom        0.000178     -0.000798     -0.005292
    16   Atom       -0.001202     -0.000315      0.000046
    17   Atom       -0.000487     -0.001138      0.000268
    18   Atom        0.000352     -0.000476     -0.000763
    19   Atom       -0.004496      0.001291     -0.000379
    20   Atom        0.062919     -0.007077      0.103231
    21   Atom       -0.003042      0.003786     -0.010229
    22   Atom        0.018511      0.035179      0.027971
    23   Atom       -0.007222     -0.000057     -0.001553
    24   Atom        0.002177     -0.003498      0.020080
    25   Atom       -0.000387      0.000253     -0.000139
    26   Atom        0.001475      0.001326      0.000424
    27   Atom        0.728952      0.125768     -1.103206
    28   Atom        0.116317     -0.562354     -0.432201
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0017    -0.231    -0.082    -0.077 -0.1489  0.9874 -0.0542
     1 C(13)  Bbb    -0.0013    -0.175    -0.062    -0.058 -0.0554  0.0464  0.9974
              Bcc     0.0030     0.405     0.145     0.135  0.9873  0.1515  0.0478
 
              Baa    -0.0082    -1.098    -0.392    -0.366  0.0603 -0.5500  0.8330
     2 C(13)  Bbb    -0.0028    -0.380    -0.135    -0.127 -0.0049  0.8344  0.5512
              Bcc     0.0110     1.478     0.527     0.493  0.9982  0.0374 -0.0476
 
              Baa    -0.0012    -0.647    -0.231    -0.216 -0.0689  0.9930  0.0960
     3 H(1)   Bbb    -0.0011    -0.588    -0.210    -0.196  0.0508 -0.0926  0.9944
              Bcc     0.0023     1.235     0.441     0.412  0.9963  0.0734 -0.0441
 
              Baa    -0.0015    -0.817    -0.292    -0.273 -0.4144  0.9088 -0.0483
     4 H(1)   Bbb    -0.0013    -0.669    -0.239    -0.223 -0.0520  0.0294  0.9982
              Bcc     0.0028     1.486     0.530     0.496  0.9086  0.4161  0.0351
 
              Baa    -0.0014    -0.757    -0.270    -0.252  0.0466  0.8810 -0.4708
     5 H(1)   Bbb    -0.0013    -0.716    -0.256    -0.239 -0.3018  0.4617  0.8341
              Bcc     0.0028     1.473     0.526     0.491  0.9522  0.1032  0.2874
 
              Baa    -0.0088    -1.176    -0.420    -0.392 -0.1052  0.0067  0.9944
     6 C(13)  Bbb    -0.0037    -0.501    -0.179    -0.167  0.3661  0.9300  0.0324
              Bcc     0.0125     1.677     0.598     0.559  0.9246 -0.3675  0.1003
 
              Baa    -0.0450     3.257     1.162     1.086  0.7455  0.6006  0.2890
     7 O(17)  Bbb    -0.0274     1.983     0.708     0.661 -0.4586  0.1476  0.8763
              Bcc     0.0724    -5.240    -1.870    -1.748 -0.4836  0.7858 -0.3855
 
              Baa    -0.0050     0.361     0.129     0.120 -0.1925  0.0694  0.9788
     8 O(17)  Bbb    -0.0012     0.087     0.031     0.029  0.4009  0.9160  0.0139
              Bcc     0.0062    -0.448    -0.160    -0.149  0.8957 -0.3951  0.2042
 
              Baa    -0.0012    -0.642    -0.229    -0.214  0.3988  0.8567 -0.3271
     9 H(1)   Bbb    -0.0012    -0.637    -0.227    -0.213 -0.0304  0.3689  0.9290
              Bcc     0.0024     1.279     0.457     0.427  0.9165 -0.3606  0.1732
 
              Baa    -0.0402    -1.550    -0.553    -0.517 -0.6381  0.7093  0.2996
    10 N(14)  Bbb    -0.0292    -1.126    -0.402    -0.376  0.5199  0.6839 -0.5118
              Bcc     0.0694     2.676     0.955     0.893  0.5679  0.1708  0.8052
 
              Baa    -0.0067    -3.564    -1.272    -1.189 -0.2404  0.9684  0.0660
    11 H(1)   Bbb    -0.0044    -2.342    -0.836    -0.781  0.3186  0.0145  0.9478
              Bcc     0.0111     5.905     2.107     1.970  0.9169  0.2489 -0.3120
 
              Baa    -0.0142    -7.550    -2.694    -2.518 -0.1150 -0.3433  0.9322
    12 H(1)   Bbb    -0.0080    -4.270    -1.524    -1.424  0.9241 -0.3812 -0.0264
              Bcc     0.0222    11.821     4.218     3.943  0.3644  0.8584  0.3611
 
              Baa    -0.0063    -3.375    -1.204    -1.126  0.7140 -0.5608 -0.4192
    13 H(1)   Bbb    -0.0028    -1.490    -0.532    -0.497  0.2561 -0.3481  0.9018
              Bcc     0.0091     4.865     1.736     1.623  0.6516  0.7512  0.1049
 
              Baa    -0.0032    -1.713    -0.611    -0.571  0.4424 -0.4933  0.7490
    14 H(1)   Bbb    -0.0030    -1.575    -0.562    -0.525  0.4633  0.8408  0.2801
              Bcc     0.0062     3.288     1.173     1.097  0.7679 -0.2230 -0.6005
 
              Baa    -0.0109    -1.462    -0.522    -0.488  0.0141  0.8271  0.5618
    15 C(13)  Bbb     0.0004     0.059     0.021     0.020  0.0762 -0.5611  0.8242
              Bcc     0.0105     1.403     0.501     0.468  0.9970  0.0311 -0.0709
 
              Baa    -0.0014    -0.722    -0.258    -0.241  0.1765  0.2327  0.9564
    16 H(1)   Bbb    -0.0011    -0.579    -0.206    -0.193  0.3296  0.9016 -0.2802
              Bcc     0.0024     1.301     0.464     0.434  0.9275 -0.3647 -0.0825
 
              Baa    -0.0012    -0.661    -0.236    -0.220 -0.1290  0.7391 -0.6611
    17 H(1)   Bbb    -0.0011    -0.581    -0.207    -0.194  0.3701  0.6544  0.6594
              Bcc     0.0023     1.241     0.443     0.414  0.9200 -0.1596 -0.3580
 
              Baa    -0.0029    -0.393    -0.140    -0.131  0.0424  0.4132  0.9096
    18 C(13)  Bbb    -0.0010    -0.133    -0.047    -0.044 -0.1059  0.9072 -0.4072
              Bcc     0.0039     0.526     0.188     0.175  0.9935  0.0791 -0.0823
 
              Baa    -0.0041    -2.189    -0.781    -0.730  0.4626  0.8421 -0.2773
    19 H(1)   Bbb    -0.0032    -1.705    -0.609    -0.569  0.0172  0.3042  0.9524
              Bcc     0.0073     3.894     1.390     1.299  0.8864 -0.4453  0.1263
 
              Baa    -0.1888    13.660     4.874     4.556  0.1190 -0.3901  0.9131
    20 O(17)  Bbb     0.0358    -2.588    -0.923    -0.863  0.8076 -0.4969 -0.3176
              Bcc     0.1530   -11.072    -3.951    -3.693  0.5776  0.7752  0.2559
 
              Baa    -0.0297    -3.990    -1.424    -1.331  0.1792  0.9756  0.1267
    21 C(13)  Bbb    -0.0157    -2.104    -0.751    -0.702  0.9815 -0.1684 -0.0916
              Bcc     0.0454     6.094     2.175     2.033  0.0680 -0.1407  0.9877
 
              Baa    -0.0688    -2.654    -0.947    -0.885  0.8530 -0.5133 -0.0944
    22 N(14)  Bbb    -0.0424    -1.633    -0.583    -0.545  0.4706  0.8346 -0.2864
              Bcc     0.1112     4.287     1.530     1.430  0.2258  0.1999  0.9534
 
              Baa    -0.0069    -3.691    -1.317    -1.231  0.3779  0.2767  0.8835
    23 H(1)   Bbb    -0.0050    -2.668    -0.952    -0.890  0.7962  0.3899 -0.4627
              Bcc     0.0119     6.359     2.269     2.121 -0.4725  0.8783 -0.0730
 
              Baa    -0.0175     1.266     0.452     0.422  0.6410 -0.5904  0.4905
    24 O(17)  Bbb    -0.0096     0.696     0.248     0.232  0.7667  0.5220 -0.3736
              Bcc     0.0271    -1.962    -0.700    -0.654 -0.0354  0.6155  0.7873
 
              Baa    -0.0016    -0.877    -0.313    -0.293 -0.0304  0.2789  0.9598
    25 H(1)   Bbb    -0.0012    -0.646    -0.231    -0.216  0.1093  0.9555 -0.2741
              Bcc     0.0029     1.524     0.544     0.508  0.9935 -0.0966  0.0595
 
              Baa    -0.0016    -0.857    -0.306    -0.286 -0.5181  0.5809  0.6278
    26 H(1)   Bbb    -0.0013    -0.670    -0.239    -0.223 -0.0444  0.7147 -0.6980
              Bcc     0.0029     1.527     0.545     0.509  0.8542  0.3895  0.3445
 
              Baa    -2.7487  -389.163  -138.863  -129.811 -0.4174  0.8926  0.1705
    27 Cu(63) Bbb    -0.7987  -113.077   -40.349   -37.718  0.9087  0.4093  0.0816
              Bcc     3.5474   502.240   179.212   167.529 -0.0030 -0.1890  0.9820
 
              Baa    -0.7644   -40.005   -14.275   -13.344  0.5526  0.7713  0.3156
    28 Cl(35) Bbb    -0.7585   -39.700   -14.166   -13.243  0.7917 -0.6042  0.0905
              Bcc     1.5229    79.705    28.441    26.587 -0.2605 -0.1999  0.9446
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul 22 10:29:16 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 10:29:16 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 10:29:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 10:32:51 2021, MaxMem=  4294967296 cpu:      3437.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.60113919D+00-2.30706180D+00-8.20263557D-01
 Polarizability= 1.89267779D+02 2.84276027D+00 1.32882180D+02
                -1.23154873D+00-3.84042396D-01 1.19604153D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.006691085    0.001460630    0.006311914
      2        6          -0.005220449   -0.037671056   -0.004598510
      3        1          -0.005935148    0.015206346    0.000758845
      4        1           0.013311847   -0.002353943   -0.009092705
      5        1          -0.012624010   -0.009045459   -0.003132478
      6        6           0.028047777   -0.009867857   -0.011890158
      7        8           0.024244785   -0.001200394    0.032353682
      8        8          -0.024337099    0.007240618   -0.013448714
      9        1          -0.017948760    0.005329524   -0.003758929
     10        7          -0.046829730    0.003478108    0.094300551
     11        1           0.019283923    0.003189117   -0.001315903
     12        1           0.008347301   -0.018615401   -0.033241480
     13        1           0.039416957    0.036716609   -0.020965078
     14        1          -0.026948315   -0.071368552   -0.024026079
     15        6           0.122492885    0.097446622    0.094490327
     16        1           0.016437529   -0.005737964    0.002180199
     17        1          -0.002440933   -0.019493330    0.011888662
     18        6          -0.055375052   -0.007141711   -0.077255409
     19        1           0.046820298   -0.026794900    0.036381876
     20        8           0.006518629    0.130527466   -0.128562342
     21        6          -0.012342203   -0.184795752    0.027051768
     22        7          -0.124647373    0.061517050   -0.055193599
     23        1           0.074963819    0.012592154   -0.025168508
     24        8          -0.065751437    0.016375380   -0.002047509
     25        1          -0.032178610    0.042351667   -0.023542910
     26        1           0.052417382    0.035083420    0.087151732
     27       29           0.062129390    0.054482600    0.069983694
     28       17          -0.088544487   -0.128910992   -0.025612939
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.184795752 RMS     0.052364118
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 10:32:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.157822935 RMS     0.030861989
 Search for a local minimum.
 Step number   1 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30862D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.06025  -0.05502  -0.02624  -0.01777  -0.01187
     Eigenvalues ---   -0.00593  -0.00552  -0.00246  -0.00099   0.00033
     Eigenvalues ---    0.00252   0.00391   0.00474   0.00696   0.00848
     Eigenvalues ---    0.01116   0.01191   0.01390   0.01747   0.02450
     Eigenvalues ---    0.02567   0.02780   0.03259   0.04063   0.04403
     Eigenvalues ---    0.04710   0.04772   0.04840   0.04901   0.04988
     Eigenvalues ---    0.05536   0.06003   0.06039   0.06418   0.06582
     Eigenvalues ---    0.06796   0.07395   0.08094   0.09355   0.10619
     Eigenvalues ---    0.10780   0.11473   0.12743   0.12928   0.13313
     Eigenvalues ---    0.14442   0.14823   0.15595   0.16081   0.17589
     Eigenvalues ---    0.18157   0.19490   0.20375   0.21993   0.22460
     Eigenvalues ---    0.22561   0.24610   0.25304   0.26547   0.27838
     Eigenvalues ---    0.30124   0.30268   0.30908   0.31007   0.31268
     Eigenvalues ---    0.31382   0.31940   0.31944   0.34514   0.37760
     Eigenvalues ---    0.38549   0.40143   0.43344   0.44490   0.49120
     Eigenvalues ---    0.53682   0.80989   1.71000
 Eigenvalue     1 is  -6.02D-02 should be greater than     0.000000 Eigenvector:
                          R16       R23       R18       R14       R28
   1                   -0.46206   0.41933   0.33157  -0.22873  -0.22528
                          R27       A43       D67       D66       R22
   1                   -0.21309  -0.20037  -0.16813  -0.16644   0.13077
 Eigenvalue     2 is  -5.50D-02 should be greater than     0.000000 Eigenvector:
                          A18       D19       D17       D21       D22
   1                    0.69710  -0.32054  -0.30002  -0.28829  -0.21348
                          D23       A19       D13       D12       R16
   1                   -0.21270  -0.18017  -0.08107  -0.08022  -0.07665
 Eigenvalue     3 is  -2.62D-02 should be greater than     0.000000 Eigenvector:
                          D41       D40       D42       D66       D68
   1                    0.38662   0.38264   0.31188   0.27083   0.22485
                          R14       R28       D67       D53       A28
   1                    0.17915  -0.16787   0.16172  -0.16161  -0.15921
 Eigenvalue     4 is  -1.78D-02 should be greater than     0.000000 Eigenvector:
                          R14       R28       R16       R23       R22
   1                   -0.50961  -0.22293   0.20892  -0.19951  -0.19826
                          D22       D55       R10       D23       D67
   1                   -0.19636   0.19263  -0.18672  -0.17227   0.16561
 Eigenvalue     5 is  -1.19D-02 should be greater than     0.000000 Eigenvector:
                          R14       D22       D23       D40       R28
   1                   -0.44402   0.32571   0.28212   0.27157   0.21309
                          R10       D27       D41       D53       R18
   1                    0.20331  -0.16610   0.16286  -0.14246   0.13114
 Eigenvalue     6 is  -5.93D-03 should be greater than     0.000000 Eigenvector:
                          D62       D63       D22       D12       D14
   1                   -0.34861  -0.34799   0.25783  -0.24575  -0.23062
                          D23       D10       D13       D15       D26
   1                    0.22658  -0.22255  -0.21281  -0.19769  -0.19163
 Eigenvalue     7 is  -5.52D-03 should be greater than     0.000000 Eigenvector:
                          D62       D63       D12       D26       D14
   1                   -0.61754  -0.58238   0.13864   0.12992   0.12880
                          D66       D22       D10       D13       D15
   1                   -0.12806  -0.12668   0.12538   0.12278   0.11294
 Eigenvalue     8 is  -2.46D-03 should be greater than     0.000000 Eigenvector:
                          D37       D39       D38       D28       D30
   1                    0.35950   0.32495   0.31624   0.30440   0.26986
                          D29       D34       D31       D36       D33
   1                    0.26114   0.25777   0.25379   0.22323   0.21924
 Eigenvalue     9 is  -9.86D-04 should be greater than     0.000000 Eigenvector:
                          D53       D68       D69       D51       D40
   1                    0.36902  -0.31109  -0.30880   0.27794   0.23637
                          D55       D32       D31       R14       D54
   1                    0.22656   0.18149   0.18125   0.17772   0.17089
 RFO step:  Lambda=-2.80327727D-01 EMin=-6.02477679D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.283
 Iteration  1 RMS(Cart)=  0.07011822 RMS(Int)=  0.00213121
 Iteration  2 RMS(Cart)=  0.00245468 RMS(Int)=  0.00079459
 Iteration  3 RMS(Cart)=  0.00000727 RMS(Int)=  0.00079457
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00079457
 ITry= 1 IFail=0 DXMaxC= 3.33D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89906  -0.00591   0.00000  -0.00269  -0.00269   2.89636
    R2        2.09942  -0.01631   0.00000  -0.00771  -0.00771   2.09171
    R3        2.09922  -0.01615   0.00000  -0.00797  -0.00797   2.09124
    R4        2.09983  -0.01561   0.00000  -0.00689  -0.00689   2.09293
    R5        2.87451   0.00746   0.00000   0.00069   0.00069   2.87520
    R6        2.76765   0.02244   0.00000   0.00042   0.00042   2.76808
    R7        2.10413  -0.01592   0.00000  -0.00635  -0.00635   2.09778
    R8        2.30733   0.00166   0.00000   0.00028   0.00028   2.30761
    R9        2.55825  -0.04674   0.00000  -0.01990  -0.01990   2.53835
   R10        3.96587   0.02316   0.00000  -0.02379  -0.02379   3.94209
   R11        1.82442  -0.01038   0.00000  -0.00359  -0.00359   1.82084
   R12        1.96202  -0.00754   0.00000  -0.00363  -0.00363   1.95839
   R13        2.09858  -0.04911   0.00000  -0.03053  -0.03053   2.06805
   R14        2.76810  -0.07668   0.00000  -0.08697  -0.08697   2.68113
   R15        2.76132   0.08718   0.00000   0.03753   0.03753   2.79885
   R16        2.86833  -0.02506   0.00000  -0.10346  -0.10364   2.76468
   R17        3.08497  -0.04265   0.00000  -0.03338  -0.03342   3.05155
   R18        3.14161  -0.02906   0.00000   0.03363   0.03340   3.17501
   R19        2.09917  -0.01665   0.00000  -0.00874  -0.00874   2.09043
   R20        2.09933  -0.02059   0.00000  -0.00946  -0.00946   2.08987
   R21        2.09988  -0.01017   0.00000  -0.00704  -0.00704   2.09284
   R22        2.80139  -0.03813   0.00000  -0.02361  -0.02258   2.77881
   R23        2.59587  -0.02290   0.00000   0.06128   0.06065   2.65653
   R24        2.48517  -0.10163   0.00000  -0.05025  -0.05026   2.43491
   R25        3.28326   0.08019   0.00000   0.06680   0.06684   3.35010
   R26        2.70696  -0.09267   0.00000  -0.04487  -0.04487   2.66209
   R27        2.36562  -0.06718   0.00000  -0.10276  -0.10275   2.26287
   R28        4.03234   0.03608   0.00000  -0.02845  -0.02844   4.00390
   R29        2.16628  -0.10576   0.00000  -0.07459  -0.07459   2.09169
   R30        3.55994   0.15782   0.00000   0.05524   0.05524   3.61518
    A1        1.92601  -0.00102   0.00000   0.00207   0.00207   1.92807
    A2        1.92037   0.00202   0.00000   0.00018   0.00018   1.92055
    A3        1.93202   0.00296   0.00000   0.00177   0.00176   1.93378
    A4        1.88074  -0.00149   0.00000  -0.00184  -0.00184   1.87889
    A5        1.91347  -0.00029   0.00000  -0.00075  -0.00075   1.91272
    A6        1.89018  -0.00233   0.00000  -0.00159  -0.00159   1.88859
    A7        1.97916  -0.00238   0.00000  -0.00459  -0.00459   1.97457
    A8        1.90893  -0.00629   0.00000   0.00320   0.00320   1.91214
    A9        1.87623   0.00277   0.00000   0.00066   0.00065   1.87688
   A10        1.91263   0.00480   0.00000  -0.00002  -0.00002   1.91261
   A11        1.88066  -0.00457   0.00000  -0.00014  -0.00014   1.88052
   A12        1.90462   0.00605   0.00000   0.00101   0.00101   1.90563
   A13        2.06985   0.06825   0.00000   0.01825   0.01825   2.08810
   A14        2.14931  -0.03977   0.00000  -0.01067  -0.01067   2.13864
   A15        2.06400  -0.02849   0.00000  -0.00756  -0.00756   2.05643
   A16        1.85013   0.10293   0.00000   0.03658   0.03658   1.88671
   A17        2.16753  -0.02923   0.00000  -0.01990  -0.01990   2.14763
   A18        2.36685  -0.04557   0.00000  -0.12536  -0.12602   2.24083
   A19        1.54203   0.03283   0.00000   0.04411   0.04851   1.59054
   A20        1.41680  -0.00932   0.00000  -0.00252   0.00453   1.42133
   A21        1.53671   0.01733   0.00000   0.00620   0.00612   1.54283
   A22        2.18005   0.00269   0.00000   0.01003   0.01015   2.19020
   A23        1.66791   0.00106   0.00000   0.01509   0.01495   1.68286
   A24        1.72041  -0.00691   0.00000  -0.01523  -0.01511   1.70530
   A25        1.51346  -0.01520   0.00000   0.01201   0.01254   1.52600
   A26        1.89193   0.02142   0.00000   0.01175   0.01192   1.90386
   A27        2.40364  -0.02096   0.00000   0.00291   0.00244   2.40608
   A28        2.40394  -0.00803   0.00000  -0.03223  -0.03276   2.37118
   A29        1.96128  -0.00316   0.00000  -0.01478  -0.01449   1.94679
   A30        2.10672  -0.00710   0.00000  -0.00572  -0.00580   2.10092
   A31        2.11139  -0.01645   0.00000  -0.01640  -0.01644   2.09495
   A32        1.50314   0.08424   0.00000   0.04145   0.04156   1.54469
   A33        1.88077   0.00977   0.00000   0.01121   0.01111   1.89187
   A34        1.89006  -0.03605   0.00000  -0.01502  -0.01504   1.87503
   A35        1.91350  -0.03225   0.00000  -0.01342  -0.01320   1.90030
   A36        2.06570  -0.01345   0.00000  -0.00517  -0.00443   2.06127
   A37        2.30135  -0.01352   0.00000  -0.00305  -0.00331   2.29804
   A38        1.84163   0.04010   0.00000   0.02255   0.02257   1.86419
   A39        2.41340  -0.04143   0.00000  -0.04154  -0.04164   2.37175
   A40        1.88592   0.00548   0.00000   0.02170   0.02215   1.90807
   A41        2.02884   0.01386   0.00000   0.00441   0.00501   2.03385
   A42        1.75633  -0.00090   0.00000   0.01338   0.01319   1.76952
   A43        2.53453  -0.00051   0.00000  -0.04129  -0.04153   2.49300
   A44        2.41808  -0.01156   0.00000  -0.02088  -0.02131   2.39677
   A45        2.21277  -0.03813   0.00000  -0.02126  -0.02126   2.19151
   A46        1.59254   0.01660   0.00000   0.01229   0.01228   1.60482
   A47        1.59048   0.00328   0.00000  -0.00088  -0.00096   1.58952
   A48        1.48820  -0.02162   0.00000  -0.01126  -0.01126   1.47694
   A49        1.70084   0.01309   0.00000   0.02115   0.02137   1.72221
   A50        1.40829   0.03253   0.00000   0.02653   0.02661   1.43490
   A51        3.08074  -0.00501   0.00000   0.00103   0.00102   3.08176
   A52        2.98884   0.03422   0.00000   0.02423   0.02430   3.01313
    D1       -1.03529   0.00136   0.00000   0.00011   0.00011  -1.03518
    D2        3.10747   0.00147   0.00000   0.00096   0.00096   3.10843
    D3        1.04164  -0.00389   0.00000  -0.00237  -0.00237   1.03927
    D4       -3.10843   0.00257   0.00000   0.00100   0.00100  -3.10743
    D5        1.03433   0.00268   0.00000   0.00185   0.00185   1.03618
    D6       -1.03150  -0.00268   0.00000  -0.00149  -0.00149  -1.03299
    D7        1.08616   0.00230   0.00000   0.00174   0.00174   1.08790
    D8       -1.05427   0.00240   0.00000   0.00259   0.00259  -1.05167
    D9       -3.12010  -0.00296   0.00000  -0.00075  -0.00075  -3.12084
   D10        3.09736  -0.00017   0.00000   0.00744   0.00744   3.10480
   D11       -0.03658   0.00198   0.00000   0.00587   0.00587  -0.03071
   D12       -1.04744  -0.00642   0.00000   0.00837   0.00837  -1.03907
   D13        2.10181  -0.00427   0.00000   0.00680   0.00679   2.10860
   D14        1.02297   0.00087   0.00000   0.00949   0.00949   1.03247
   D15       -2.11096   0.00303   0.00000   0.00792   0.00791  -2.10305
   D16       -2.18334  -0.01811   0.00000  -0.03028  -0.02845  -2.21179
   D17       -0.86393   0.01646   0.00000   0.04951   0.04767  -0.81626
   D18        1.92022  -0.01410   0.00000  -0.02666  -0.02483   1.89539
   D19       -3.04356   0.02048   0.00000   0.05312   0.05129  -2.99226
   D20       -0.13529  -0.01489   0.00000  -0.02707  -0.02524  -0.16053
   D21        1.18412   0.01968   0.00000   0.05271   0.05088   1.23500
   D22        0.40129  -0.00269   0.00000   0.00726   0.00725   0.40854
   D23       -2.74758  -0.00482   0.00000   0.00873   0.00873  -2.73885
   D24       -0.00927  -0.00049   0.00000   0.00169   0.00168  -0.00758
   D25        3.13996   0.00125   0.00000   0.00001   0.00002   3.13998
   D26        2.88170  -0.01903   0.00000  -0.01681  -0.01692   2.86478
   D27       -1.70016  -0.00547   0.00000   0.00462   0.00473  -1.69543
   D28       -1.91490   0.00950   0.00000   0.01062   0.01055  -1.90435
   D29        0.53513  -0.00973   0.00000  -0.00332  -0.00332   0.53181
   D30        2.46579   0.00169   0.00000   0.00389   0.00378   2.46958
   D31        0.26910   0.01182   0.00000   0.01913   0.01929   0.28838
   D32        2.71913  -0.00740   0.00000   0.00519   0.00542   2.72455
   D33       -1.63339   0.00401   0.00000   0.01241   0.01252  -1.62087
   D34        2.70646   0.00272   0.00000  -0.00730  -0.00734   2.69912
   D35       -1.12669  -0.01650   0.00000  -0.02124  -0.02121  -1.14790
   D36        0.80397  -0.00508   0.00000  -0.01402  -0.01410   0.78987
   D37       -0.15886   0.01485   0.00000  -0.00478  -0.00486  -0.16372
   D38        2.29117  -0.00438   0.00000  -0.01872  -0.01873   2.27244
   D39       -2.06135   0.00704   0.00000  -0.01150  -0.01163  -2.07298
   D40       -1.14722   0.01280   0.00000   0.04576   0.04590  -1.10132
   D41       -2.63625   0.00260   0.00000   0.03086   0.03052  -2.60573
   D42        1.65704  -0.00919   0.00000   0.01230   0.01206   1.66910
   D43        1.63479  -0.01792   0.00000  -0.01119  -0.01131   1.62347
   D44       -2.15908   0.00436   0.00000   0.01167   0.01148  -2.14760
   D45       -3.08128   0.00284   0.00000   0.00151   0.00152  -3.07976
   D46       -0.59196   0.02512   0.00000   0.02438   0.02431  -0.56765
   D47       -1.23060  -0.00065   0.00000   0.01427   0.01423  -1.21637
   D48        1.25871   0.02162   0.00000   0.03714   0.03702   1.29574
   D49       -0.13946  -0.01022   0.00000   0.00159   0.00149  -0.13798
   D50        2.34985   0.01205   0.00000   0.02446   0.02428   2.37413
   D51        2.04216   0.00924   0.00000  -0.00210  -0.00229   2.03988
   D52       -1.43946   0.00852   0.00000  -0.01362  -0.01397  -1.45343
   D53        0.35657  -0.00336   0.00000   0.00484   0.00481   0.36139
   D54       -3.12505  -0.00408   0.00000  -0.00668  -0.00687  -3.13192
   D55       -2.50134   0.00665   0.00000   0.00451   0.00447  -2.49687
   D56        0.30023   0.00593   0.00000  -0.00700  -0.00722   0.29301
   D57       -0.18960   0.01412   0.00000   0.01859   0.01862  -0.17099
   D58       -2.89235   0.02307   0.00000   0.02972   0.02896  -2.86339
   D59       -2.95991   0.02079   0.00000   0.00384   0.00384  -2.95607
   D60        0.33444  -0.01343   0.00000  -0.02038  -0.02046   0.31398
   D61        1.72978   0.01498   0.00000   0.00259   0.00239   1.73217
   D62       -0.53679  -0.00729   0.00000  -0.00532  -0.00524  -0.54203
   D63        1.94221   0.02276   0.00000   0.01741   0.01733   1.95954
   D64       -0.30239   0.00357   0.00000   0.01447   0.01453  -0.28787
   D65       -2.01914  -0.01011   0.00000  -0.00623  -0.00608  -2.02522
   D66        0.50497   0.00749   0.00000  -0.00640  -0.00663   0.49834
   D67       -1.21178  -0.00619   0.00000  -0.02710  -0.02724  -1.23902
   D68        2.37036   0.01263   0.00000   0.01106   0.01130   2.38166
   D69        0.65362  -0.00105   0.00000  -0.00964  -0.00931   0.64431
         Item               Value     Threshold  Converged?
 Maximum Force            0.157823     0.000450     NO 
 RMS     Force            0.030862     0.000300     NO 
 Maximum Displacement     0.332598     0.001800     NO 
 RMS     Displacement     0.069243     0.001200     NO 
 Predicted change in Energy=-8.553906D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 10:32:51 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.458325    0.328884    2.666367
      2          6           0       -3.952628    0.808244    1.297056
      3          1           0       -3.096508   -0.715303    2.603505
      4          1           0       -4.287640    0.353167    3.398690
      5          1           0       -2.645966    0.981427    3.041722
      6          6           0       -2.877016    0.758114    0.222124
      7          8           0       -3.153057    1.077395   -0.923753
      8          8           0       -1.617991    0.365909    0.477708
      9          1           0       -1.318217    0.099392    1.353793
     10          7           0       -4.468052    2.174496    1.412558
     11          1           0       -4.776064    0.133000    0.983504
     12          1           0       -5.392805    2.540277    1.120968
     13          1           0       -5.038664    1.906765    2.307183
     14          1           0       -5.597097    5.427505   -1.675644
     15          6           0       -6.309223    4.402400   -2.350191
     16          1           0       -8.071548    5.669591   -2.952381
     17          1           0       -6.485927    6.406464   -3.354529
     18          6           0       -7.001283    5.453960   -3.130510
     19          1           0       -7.632007    3.900601   -1.977592
     20          8           0       -4.535566    2.887322   -2.523409
     21          6           0       -5.058010    3.846789   -3.206563
     22          7           0       -6.623594    3.430957   -1.015895
     23          1           0       -7.775152    3.276646   -0.726037
     24          8           0       -4.772581    3.655506   -4.572734
     25          1           0       -6.938908    4.795264   -4.018624
     26          1           0       -5.514226    3.411582   -5.357359
     27         29           0       -4.818218    2.332496   -0.863566
     28         17           0       -5.983677    0.864063   -1.244672
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532689   0.000000
     3  H    1.106883   2.181959   0.000000
     4  H    1.106639   2.176279   1.786824   0.000000
     5  H    1.107533   2.186599   1.809396   1.793664   0.000000
     6  C    2.548821   1.521491   2.808935   3.499202   2.837849
     7  O    3.680003   2.375658   3.957085   4.527173   3.998918
     8  O    2.859795   2.513468   2.806073   3.957187   2.830152
     9  H    2.521027   2.728701   2.321169   3.614343   2.321639
    10  N    2.449055   1.464803   3.413272   2.700835   2.719851
    11  H    2.146354   1.110098   2.482927   2.473894   3.081137
    12  H    3.319749   2.259437   4.250847   3.345573   3.696543
    13  H    2.261900   1.845692   3.276434   2.041835   2.668483
    14  H    7.030174   5.734003   7.892918   7.294686   7.122522
    15  C    7.063074   5.636835   7.813548   7.316606   7.361741
    16  H    9.020827   7.658715   9.817625   9.105956   9.345860
    17  H    9.074941   7.706810   9.884630   9.331712   9.224335
    18  C    8.510155   7.104950   9.283642   8.718509   8.778883
    19  H    7.193270   5.815825   7.928668   7.257650   7.653476
    20  O    5.885561   4.388432   6.429234   6.446291   6.178487
    21  C    7.030360   5.544115   7.643106   7.511873   7.284869
    22  N    5.762018   4.400276   6.536962   5.866689   6.187567
    23  H    6.231589   4.979720   6.993656   6.141892   6.765544
    24  O    8.074545   6.575231   8.568057   8.642003   8.345845
    25  H    8.760829   7.284961   9.433079   9.043119   9.100725
    26  H    8.837983   7.314178   9.287191   9.355577   9.202018
    27  Cu   4.280678   2.782244   4.926860   4.729279   4.668548
    28  Cl   4.686155   3.254022   5.063459   4.969745   5.433899
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221136   0.000000
     8  O    1.343239   2.196983   0.000000
     9  H    2.035790   3.083885   0.963545   0.000000
    10  N    2.440219   2.896755   3.502539   3.772396   0.000000
    11  H    2.139358   2.676502   3.206790   3.477778   2.108712
    12  H    3.211421   3.367102   4.403508   4.755459   1.036334
    13  H    3.215525   3.831751   4.173994   4.244676   1.094364
    14  H    5.727440   5.046000   6.788959   7.474964   4.625343
    15  C    5.628292   4.801225   6.804259   7.559465   4.744654
    16  H    7.821972   7.028167   9.030114   9.755907   6.652335
    17  H    7.597404   6.739115   8.652812   9.415556   6.686292
    18  C    7.092299   6.231607   8.239377   9.004310   6.149114
    19  H    6.109330   5.398338   7.395332   8.087722   4.948046
    20  O    3.849969   2.783175   4.886356   5.758175   4.000564
    21  C    5.104169   4.063202   6.125693   6.987552   4.947817
    22  N    4.765882   4.194326   6.056521   6.697893   3.481730
    23  H    5.588716   5.122456   6.916070   7.490837   4.089649
    24  O    5.914280   4.752323   6.802930   7.726726   6.173318
    25  H    7.126113   6.142755   8.255202   9.083295   6.517000
    26  H    6.717619   5.538990   7.648842   8.580015   6.961080
    27  Cu   2.725008   2.086063   3.988476   4.706744   2.308315
    28  Cl   3.437159   2.856730   4.719531   5.394743   3.327946
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.488825   0.000000
    13  H    2.228751   1.390633   0.000000
    14  H    5.981383   4.024780   5.345126   0.000000
    15  C    5.629554   4.044288   5.434487   1.418794   0.000000
    16  H    7.550182   5.793138   7.142847   2.794919   2.252597
    17  H    7.816555   6.014349   7.375422   2.137063   2.248598
    18  C    7.084443   5.399242   6.782549   2.022146   1.481088
    19  H    5.578469   4.057780   5.390743   2.561926   1.463008
    20  O    4.465710   3.759891   4.954717   2.880639   2.339086
    21  C    5.606102   4.532834   5.845123   2.265610   1.614809
    22  N    4.276387   2.621896   3.984723   2.339908   1.680142
    23  H    4.669001   3.103103   4.308755   3.204976   2.460518
    24  O    6.578742   5.834952   7.103672   3.494702   2.803359
    25  H    7.171882   5.821581   7.209035   2.773038   1.826065
    26  H    7.176387   6.537786   7.825334   4.198314   3.264476
    27  Cu   2.872495   2.076463   3.206789   3.293205   2.952567
    28  Cl   2.637717   2.958898   3.820465   4.600020   3.721288
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.794129   0.000000
    18  C    1.106207   1.105912   0.000000
    19  H    2.067060   3.080391   2.034688   0.000000
    20  O    4.519757   4.108410   3.610535   3.303422   0.000000
    21  C    3.531094   2.934754   2.522913   2.852845   1.288497
    22  N    3.295152   3.787058   2.950726   1.470483   2.632109
    23  H    3.281866   4.285655   3.334825   1.405774   3.725189
    24  O    4.191094   3.462276   3.206488   3.869258   2.201367
    25  H    1.784431   1.800605   1.107482   2.333799   3.413497
    26  H    4.174017   3.731602   3.367715   4.018328   3.043665
    27  Cu   5.107201   5.058001   4.432645   3.408433   1.772795
    28  Cl   5.510769   5.951636   5.065477   3.531957   2.797458
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.724517   0.000000
    23  H    3.723027   1.197462   0.000000
    24  O    1.408717   4.015940   4.894492   0.000000
    25  H    2.257615   3.313176   3.721106   2.509794   0.000000
    26  H    2.241308   4.481002   5.155496   1.106876   2.395101
    27  Cu   2.800039   2.118774   3.107055   3.938320   4.529563
    28  Cl   3.688161   2.655330   3.049413   4.509424   4.905264
                   26         27         28
    26  H    0.000000
    27  Cu   4.673653   0.000000
    28  Cl   4.860497   1.913069   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.40D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.175963   -0.967215   -0.357972
      2          6           0       -2.735979   -0.556623   -0.030870
      3          1           0       -4.886040   -0.470618    0.330774
      4          1           0       -4.296262   -2.060202   -0.233252
      5          1           0       -4.430730   -0.708166   -1.404212
      6          6           0       -2.503996    0.943526   -0.134175
      7          8           0       -1.407090    1.405221    0.139334
      8          8           0       -3.467901    1.799242   -0.512234
      9          1           0       -4.359059    1.517042   -0.745945
     10          7           0       -1.811019   -1.259101   -0.923406
     11          1           0       -2.531820   -0.859165    1.017511
     12          1           0       -0.987232   -1.835530   -0.672225
     13          1           0       -2.324974   -2.208515   -0.744249
     14          1           0        2.672501   -0.726975   -1.927742
     15          6           0        2.878222   -0.655238   -0.525776
     16          1           0        4.803030   -1.824867   -0.490017
     17          1           0        4.786448   -0.505595   -1.705807
     18          6           0        4.323682   -0.867719   -0.768921
     19          1           0        2.930326   -1.799259    0.384660
     20          8           0        1.344105    1.057916   -0.098094
     21          6           0        2.594112    0.927898   -0.382348
     22          7           0        1.546883   -1.566030   -0.055807
     23          1           0        1.776047   -2.589942    0.521257
     24          8           0        3.302253    2.042199    0.108929
     25          1           0        4.536821   -0.141867    0.039921
     26          1           0        4.039565    2.023629    0.934277
     27         29           0        0.009298   -0.108727   -0.091898
     28         17           0       -0.035337   -0.486198    1.783030
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0678626      0.3085723      0.2806329
 Leave Link  202 at Thu Jul 22 10:32:51 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1598.7859775074 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 10:32:51 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.12D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  2.80D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   379   379   379   379 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 10:32:52 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 10:32:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999965   -0.007321    0.000065    0.004005 Ang=  -0.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7616 S= 0.5058
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.65524562406    
 Leave Link  401 at Thu Jul 22 10:32:55 2021, MaxMem=  4294967296 cpu:        37.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2746.86654599751    
 DIIS: error= 7.26D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.86654599751     IErMin= 1 ErrMin= 7.26D-03
 ErrMax= 7.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.67D-01
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.26D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.422 Goal=   None    Shift=    0.000
 GapD=    0.422 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.06D-02 MaxDP=1.63D+00              OVMax= 3.01D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.49D-03    CP:  1.04D+00
 E= -2746.88024062738     Delta-E=       -0.013694629869 Rises=F Damp=F
 DIIS: error= 6.59D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.88024062738     IErMin= 2 ErrMin= 6.59D-04
 ErrMax= 6.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-03 BMatP= 1.67D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.59D-03
 Coeff-Com:  0.458D-02 0.995D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.455D-02 0.995D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.37D-03 MaxDP=1.32D-01 DE=-1.37D-02 OVMax= 1.44D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.19D-03    CP:  1.04D+00  1.07D+00
 E= -2746.88074932041     Delta-E=       -0.000508693030 Rises=F Damp=F
 DIIS: error= 8.66D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.88074932041     IErMin= 2 ErrMin= 6.59D-04
 ErrMax= 8.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-03 BMatP= 2.96D-03
 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01
 Coeff-Com: -0.123D-01 0.530D+00 0.482D+00
 Coeff-En:   0.000D+00 0.219D+00 0.781D+00
 Coeff:     -0.312D-02 0.298D+00 0.705D+00
 Gap=     0.206 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.92D-04 MaxDP=1.44D-01 DE=-5.09D-04 OVMax= 8.09D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.06D-04    CP:  1.03D+00  1.04D+00  8.35D-01
 E= -2746.88117430306     Delta-E=       -0.000424982642 Rises=F Damp=F
 DIIS: error= 6.84D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.88117430306     IErMin= 2 ErrMin= 6.59D-04
 ErrMax= 6.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 2.96D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.84D-03
 Coeff-Com: -0.395D-02 0.200D-01 0.418D+00 0.566D+00
 Coeff-En:   0.000D+00 0.000D+00 0.291D+00 0.709D+00
 Coeff:     -0.393D-02 0.198D-01 0.417D+00 0.567D+00
 Gap=     0.206 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=3.59D-04 MaxDP=4.59D-02 DE=-4.25D-04 OVMax= 4.66D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.76D-04    CP:  1.03D+00  1.06D+00  9.34D-01  7.39D-01
 E= -2746.88154739667     Delta-E=       -0.000373093618 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.88154739667     IErMin= 5 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-05 BMatP= 1.81D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.251D-03-0.958D-01 0.120D+00 0.304D+00 0.672D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.250D-03-0.957D-01 0.120D+00 0.303D+00 0.672D+00
 Gap=     0.206 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.06D-04 MaxDP=3.26D-02 DE=-3.73D-04 OVMax= 4.87D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  1.03D+00  1.06D+00  9.97D-01  8.39D-01  1.00D+00
 E= -2746.88162212902     Delta-E=       -0.000074732347 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2746.88162212902     IErMin= 6 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 8.76D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com:  0.701D-03-0.382D-01-0.165D-01 0.361D-01 0.249D+00 0.769D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.700D-03-0.382D-01-0.165D-01 0.361D-01 0.248D+00 0.770D+00
 Gap=     0.206 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.66D-05 MaxDP=9.06D-03 DE=-7.47D-05 OVMax= 4.20D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.19D-05    CP:  1.03D+00  1.05D+00  1.00D+00  8.67D-01  1.19D+00
                    CP:  1.38D+00
 E= -2746.88167920734     Delta-E=       -0.000057078322 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2746.88167920734     IErMin= 7 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 3.48D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com: -0.140D-03 0.679D-01-0.968D-01-0.218D+00-0.431D+00 0.167D+00
 Coeff-Com:  0.151D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.140D-03 0.678D-01-0.967D-01-0.217D+00-0.430D+00 0.167D+00
 Coeff:      0.151D+01
 Gap=     0.206 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.15D-04 MaxDP=3.40D-02 DE=-5.71D-05 OVMax= 9.54D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.33D-05    CP:  1.03D+00  1.05D+00  9.90D-01  9.34D-01  1.62D+00
                    CP:  2.55D+00  2.53D+00
 E= -2746.88179598050     Delta-E=       -0.000116773159 Rises=F Damp=F
 DIIS: error= 8.62D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.88179598050     IErMin= 8 ErrMin= 8.62D-05
 ErrMax= 8.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.81D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.703D-03 0.681D-01-0.297D-01-0.129D+00-0.426D+00-0.656D+00
 Coeff-Com:  0.956D+00 0.122D+01
 Coeff:     -0.703D-03 0.681D-01-0.297D-01-0.129D+00-0.426D+00-0.656D+00
 Coeff:      0.956D+00 0.122D+01
 Gap=     0.206 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=2.91D-04 MaxDP=4.52D-02 DE=-1.17D-04 OVMax= 1.17D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.84D-04    CP:  1.03D+00  1.05D+00  9.49D-01  9.40D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  2.56D+00
 E= -2746.88192223013     Delta-E=       -0.000126249631 Rises=F Damp=F
 DIIS: error= 7.70D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.88192223013     IErMin= 9 ErrMin= 7.70D-05
 ErrMax= 7.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 2.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-03-0.132D-01 0.747D-01 0.127D+00 0.132D+00-0.648D+00
 Coeff-Com: -0.921D+00 0.815D+00 0.143D+01
 Coeff:     -0.423D-03-0.132D-01 0.747D-01 0.127D+00 0.132D+00-0.648D+00
 Coeff:     -0.921D+00 0.815D+00 0.143D+01
 Gap=     0.207 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=4.45D-04 MaxDP=6.70D-02 DE=-1.26D-04 OVMax= 1.74D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.52D-04    CP:  1.03D+00  1.05D+00  9.06D-01  9.83D-01  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00
 E= -2746.88206985577     Delta-E=       -0.000147625641 Rises=F Damp=F
 DIIS: error= 5.79D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2746.88206985577     IErMin=10 ErrMin= 5.79D-05
 ErrMax= 5.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.64D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-04-0.547D-01 0.861D-01 0.194D+00 0.358D+00-0.216D+00
 Coeff-Com: -0.119D+01-0.199D-01 0.108D+01 0.757D+00
 Coeff:      0.237D-04-0.547D-01 0.861D-01 0.194D+00 0.358D+00-0.216D+00
 Coeff:     -0.119D+01-0.199D-01 0.108D+01 0.757D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=3.07D-04 MaxDP=4.31D-02 DE=-1.48D-04 OVMax= 9.77D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.56D-04    CP:  1.03D+00  1.05D+00  8.56D-01  9.27D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
 E= -2746.88213273355     Delta-E=       -0.000062877774 Rises=F Damp=F
 DIIS: error= 4.99D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.88213273355     IErMin=11 ErrMin= 4.99D-05
 ErrMax= 4.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-06 BMatP= 1.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.285D-03-0.112D-01-0.197D-01-0.149D-01 0.743D-01 0.346D+00
 Coeff-Com:  0.213D+00-0.714D+00-0.447D+00 0.243D+00 0.133D+01
 Coeff:      0.285D-03-0.112D-01-0.197D-01-0.149D-01 0.743D-01 0.346D+00
 Coeff:      0.213D+00-0.714D+00-0.447D+00 0.243D+00 0.133D+01
 Gap=     0.207 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=3.29D-04 MaxDP=4.62D-02 DE=-6.29D-05 OVMax= 9.23D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.72D-05    CP:  1.03D+00  1.05D+00  8.06D-01  8.46D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  2.04D+00
 E= -2746.88218042419     Delta-E=       -0.000047690646 Rises=F Damp=F
 DIIS: error= 4.30D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.88218042419     IErMin=12 ErrMin= 4.30D-05
 ErrMax= 4.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 6.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-04 0.307D-01-0.564D-01-0.129D+00-0.150D+00 0.432D-01
 Coeff-Com:  0.100D+01-0.507D+00-0.442D+00-0.837D+00 0.762D+00 0.128D+01
 Coeff:      0.474D-04 0.307D-01-0.564D-01-0.129D+00-0.150D+00 0.432D-01
 Coeff:      0.100D+01-0.507D+00-0.442D+00-0.837D+00 0.762D+00 0.128D+01
 Gap=     0.207 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=4.08D-04 MaxDP=5.67D-02 DE=-4.77D-05 OVMax= 1.03D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.77D-05    CP:  1.03D+00  1.05D+00  7.28D-01  7.22D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.82D+00
 E= -2746.88221688215     Delta-E=       -0.000036457961 Rises=F Damp=F
 DIIS: error= 3.27D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2746.88221688215     IErMin=13 ErrMin= 3.27D-05
 ErrMax= 3.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 6.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-04 0.221D-01-0.278D-01-0.713D-01-0.104D+00-0.866D-01
 Coeff-Com:  0.484D+00-0.371D-01-0.951D-01-0.500D+00-0.125D+00 0.578D+00
 Coeff-Com:  0.963D+00
 Coeff:     -0.793D-04 0.221D-01-0.278D-01-0.713D-01-0.104D+00-0.866D-01
 Coeff:      0.484D+00-0.371D-01-0.951D-01-0.500D+00-0.125D+00 0.578D+00
 Coeff:      0.963D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=2.16D-04 MaxDP=2.77D-02 DE=-3.65D-05 OVMax= 5.49D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.00D-04    CP:  1.03D+00  1.06D+00  6.88D-01  6.55D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.47D+00  2.64D+00
 E= -2746.88222978491     Delta-E=       -0.000012902759 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2746.88222978491     IErMin=14 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-04-0.321D-02 0.903D-02 0.210D-01 0.148D-01-0.960D-02
 Coeff-Com: -0.200D+00 0.231D+00 0.266D-02 0.251D+00-0.361D+00-0.365D+00
 Coeff-Com:  0.948D-01 0.131D+01
 Coeff:     -0.360D-04-0.321D-02 0.903D-02 0.210D-01 0.148D-01-0.960D-02
 Coeff:     -0.200D+00 0.231D+00 0.266D-02 0.251D+00-0.361D+00-0.365D+00
 Coeff:      0.948D-01 0.131D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=2.01D-02 DE=-1.29D-05 OVMax= 3.59D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.34D-05    CP:  1.03D+00  1.06D+00  6.62D-01  5.98D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.98D+00  3.00D+00  1.58D+00
 E= -2746.88223615943     Delta-E=       -0.000006374519 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2746.88223615943     IErMin=15 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.580D-04-0.201D-01 0.272D-01 0.695D-01 0.995D-01 0.664D-01
 Coeff-Com: -0.490D+00 0.123D+00 0.880D-01 0.529D+00-0.789D-01-0.706D+00
 Coeff-Com: -0.642D+00 0.817D+00 0.112D+01
 Coeff:      0.580D-04-0.201D-01 0.272D-01 0.695D-01 0.995D-01 0.664D-01
 Coeff:     -0.490D+00 0.123D+00 0.880D-01 0.529D+00-0.789D-01-0.706D+00
 Coeff:     -0.642D+00 0.817D+00 0.112D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=2.08D-02 DE=-6.37D-06 OVMax= 3.60D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.25D-05    CP:  1.03D+00  1.06D+00  6.39D-01  5.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.07D+00  2.32D+00
 E= -2746.88224056174     Delta-E=       -0.000004402305 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2746.88224056174     IErMin=16 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 8.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.573D-04-0.280D-02-0.221D-02-0.330D-03 0.346D-02 0.659D-01
 Coeff-Com:  0.421D-01-0.190D+00-0.410D-01-0.347D-01 0.365D+00 0.132D+00
 Coeff-Com: -0.279D+00-0.876D+00 0.128D+00 0.169D+01
 Coeff:      0.573D-04-0.280D-02-0.221D-02-0.330D-03 0.346D-02 0.659D-01
 Coeff:      0.421D-01-0.190D+00-0.410D-01-0.347D-01 0.365D+00 0.132D+00
 Coeff:     -0.279D+00-0.876D+00 0.128D+00 0.169D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=2.14D-02 DE=-4.40D-06 OVMax= 3.57D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.10D-05    CP:  1.03D+00  1.06D+00  6.26D-01  5.48D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00  3.00D+00
                    CP:  2.01D+00
 E= -2746.88224331878     Delta-E=       -0.000002757039 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2746.88224331878     IErMin=17 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 4.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-04 0.110D-01-0.160D-01-0.370D-01-0.763D-01 0.251D-01
 Coeff-Com:  0.248D+00-0.314D-01-0.190D+00-0.184D+00 0.787D-01 0.469D+00
 Coeff-Com:  0.764D-01-0.624D+00-0.361D+00 0.516D+00 0.110D+01
 Coeff:     -0.156D-04 0.110D-01-0.160D-01-0.370D-01-0.763D-01 0.251D-01
 Coeff:      0.248D+00-0.314D-01-0.190D+00-0.184D+00 0.787D-01 0.469D+00
 Coeff:      0.764D-01-0.624D+00-0.361D+00 0.516D+00 0.110D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.79D-05 MaxDP=1.17D-02 DE=-2.76D-06 OVMax= 1.73D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  1.03D+00  1.05D+00  6.23D-01  5.42D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  3.00D+00
                    CP:  2.48D+00  2.12D+00
 E= -2746.88224413261     Delta-E=       -0.000000813834 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2746.88224413261     IErMin=18 ErrMin= 5.14D-06
 ErrMax= 5.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 4.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-04 0.710D-02-0.682D-02-0.180D-01-0.468D-01-0.122D-01
 Coeff-Com:  0.105D+00 0.779D-01-0.954D-01-0.737D-01-0.127D+00 0.234D+00
 Coeff-Com:  0.131D+00-0.109D-01-0.207D+00-0.373D+00 0.449D+00 0.968D+00
 Coeff:     -0.363D-04 0.710D-02-0.682D-02-0.180D-01-0.468D-01-0.122D-01
 Coeff:      0.105D+00 0.779D-01-0.954D-01-0.737D-01-0.127D+00 0.234D+00
 Coeff:      0.131D+00-0.109D-01-0.207D+00-0.373D+00 0.449D+00 0.968D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=6.89D-03 DE=-8.14D-07 OVMax= 9.66D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.01D-06    CP:  1.03D+00  1.05D+00  6.22D-01  5.44D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  3.00D+00
                    CP:  2.78D+00  2.64D+00  1.37D+00
 E= -2746.88224440443     Delta-E=       -0.000000271820 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2746.88224440443     IErMin=19 ErrMin= 2.53D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-08 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-05-0.220D-02 0.433D-02 0.951D-02 0.142D-01-0.151D-01
 Coeff-Com: -0.670D-01 0.326D-01 0.529D-01 0.434D-01-0.680D-01-0.101D+00
 Coeff-Com:  0.191D-01 0.226D+00 0.712D-01-0.327D+00-0.322D+00 0.400D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.663D-05-0.220D-02 0.433D-02 0.951D-02 0.142D-01-0.151D-01
 Coeff:     -0.670D-01 0.326D-01 0.529D-01 0.434D-01-0.680D-01-0.101D+00
 Coeff:      0.191D-01 0.226D+00 0.712D-01-0.327D+00-0.322D+00 0.400D+00
 Coeff:      0.103D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=4.80D-03 DE=-2.72D-07 OVMax= 6.59D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.63D-06    CP:  1.03D+00  1.05D+00  6.22D-01  5.45D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  3.00D+00
                    CP:  2.93D+00  3.00D+00  1.66D+00  1.47D+00
 E= -2746.88224452220     Delta-E=       -0.000000117764 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224452220     IErMin=20 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 3.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04-0.377D-02 0.468D-02 0.112D-01 0.247D-01-0.175D-02
 Coeff-Com: -0.688D-01-0.198D-01 0.601D-01 0.416D-01 0.307D-01-0.128D+00
 Coeff-Com: -0.518D-01 0.658D-01 0.122D+00 0.623D-01-0.323D+00-0.253D+00
 Coeff-Com:  0.368D+00 0.106D+01
 Coeff:      0.120D-04-0.377D-02 0.468D-02 0.112D-01 0.247D-01-0.175D-02
 Coeff:     -0.688D-01-0.198D-01 0.601D-01 0.416D-01 0.307D-01-0.128D+00
 Coeff:     -0.518D-01 0.658D-01 0.122D+00 0.623D-01-0.323D+00-0.253D+00
 Coeff:      0.368D+00 0.106D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=2.81D-03 DE=-1.18D-07 OVMax= 4.24D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.88224457619     Delta-E=       -0.000000053996 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224457619     IErMin=20 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 1.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.208D-02-0.488D-02-0.606D-02 0.605D-02 0.338D-01
 Coeff-Com: -0.151D-01-0.233D-01-0.253D-01 0.356D-01 0.470D-01-0.181D-01
 Coeff-Com: -0.119D+00-0.768D-02 0.199D+00 0.104D+00-0.271D+00-0.529D+00
 Coeff-Com:  0.196D+00 0.140D+01
 Coeff:      0.108D-02-0.208D-02-0.488D-02-0.606D-02 0.605D-02 0.338D-01
 Coeff:     -0.151D-01-0.233D-01-0.253D-01 0.356D-01 0.470D-01-0.181D-01
 Coeff:     -0.119D+00-0.768D-02 0.199D+00 0.104D+00-0.271D+00-0.529D+00
 Coeff:      0.196D+00 0.140D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=9.05D-06 MaxDP=1.33D-03 DE=-5.40D-08 OVMax= 2.26D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.71D-06    CP:  1.00D+00
 E= -2746.88224461056     Delta-E=       -0.000000034373 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224461056     IErMin=20 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-09 BMatP= 9.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-03-0.806D-03-0.112D-03 0.166D-02 0.749D-02-0.564D-02
 Coeff-Com: -0.480D-02-0.968D-02 0.725D-02 0.264D-01 0.436D-02-0.445D-01
 Coeff-Com: -0.348D-01 0.441D-01 0.134D+00-0.177D-01-0.297D+00-0.372D+00
 Coeff-Com:  0.533D+00 0.103D+01
 Coeff:     -0.509D-03-0.806D-03-0.112D-03 0.166D-02 0.749D-02-0.564D-02
 Coeff:     -0.480D-02-0.968D-02 0.725D-02 0.264D-01 0.436D-02-0.445D-01
 Coeff:     -0.348D-01 0.441D-01 0.134D+00-0.177D-01-0.297D+00-0.372D+00
 Coeff:      0.533D+00 0.103D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.62D-06 MaxDP=1.06D-03 DE=-3.44D-08 OVMax= 1.45D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.00D+00  1.50D+00
 E= -2746.88224462517     Delta-E=       -0.000000014605 Rises=F Damp=F
 DIIS: error= 7.33D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224462517     IErMin=20 ErrMin= 7.33D-07
 ErrMax= 7.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 7.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-03-0.139D-03-0.369D-02-0.317D-02 0.579D-02 0.730D-02
 Coeff-Com:  0.121D-02-0.176D-01-0.806D-02 0.246D-01 0.563D-01-0.315D-01
 Coeff-Com: -0.128D+00 0.355D-01 0.182D+00 0.208D+00-0.332D+00-0.662D+00
 Coeff-Com:  0.272D+00 0.139D+01
 Coeff:      0.326D-03-0.139D-03-0.369D-02-0.317D-02 0.579D-02 0.730D-02
 Coeff:      0.121D-02-0.176D-01-0.806D-02 0.246D-01 0.563D-01-0.315D-01
 Coeff:     -0.128D+00 0.355D-01 0.182D+00 0.208D+00-0.332D+00-0.662D+00
 Coeff:      0.272D+00 0.139D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.64D-06 MaxDP=6.27D-04 DE=-1.46D-08 OVMax= 1.09D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  1.00D+00  1.97D+00  1.59D+00
 E= -2746.88224463348     Delta-E=       -0.000000008316 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224463348     IErMin=20 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 2.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.544D-03 0.638D-03-0.862D-03 0.197D-02-0.460D-03
 Coeff-Com: -0.651D-03-0.542D-02 0.265D-03 0.107D-01 0.773D-02-0.127D-01
 Coeff-Com: -0.358D-01 0.621D-02 0.125D+00 0.424D-01-0.223D+00-0.238D+00
 Coeff-Com:  0.200D+00 0.112D+01
 Coeff:      0.110D-03-0.544D-03 0.638D-03-0.862D-03 0.197D-02-0.460D-03
 Coeff:     -0.651D-03-0.542D-02 0.265D-03 0.107D-01 0.773D-02-0.127D-01
 Coeff:     -0.358D-01 0.621D-02 0.125D+00 0.424D-01-0.223D+00-0.238D+00
 Coeff:      0.200D+00 0.112D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=2.43D-04 DE=-8.32D-09 OVMax= 3.92D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.65D-07    CP:  1.00D+00  2.15D+00  1.79D+00  1.44D+00
 E= -2746.88224463488     Delta-E=       -0.000000001399 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224463488     IErMin=20 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 4.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-03 0.667D-05-0.255D-03-0.147D-03 0.101D-02 0.201D-03
 Coeff-Com: -0.177D-02-0.339D-02-0.119D-02 0.678D-02 0.100D-01-0.168D-01
 Coeff-Com: -0.183D-01 0.304D-01 0.504D-01 0.447D-02-0.136D+00-0.165D+00
 Coeff-Com:  0.391D+00 0.848D+00
 Coeff:      0.313D-03 0.667D-05-0.255D-03-0.147D-03 0.101D-02 0.201D-03
 Coeff:     -0.177D-02-0.339D-02-0.119D-02 0.678D-02 0.100D-01-0.168D-01
 Coeff:     -0.183D-01 0.304D-01 0.504D-01 0.447D-02-0.136D+00-0.165D+00
 Coeff:      0.391D+00 0.848D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.75D-07 MaxDP=8.71D-05 DE=-1.40D-09 OVMax= 1.93D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.00D+00  2.21D+00  1.86D+00  1.64D+00  1.49D+00
 E= -2746.88224463509     Delta-E=       -0.000000000207 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224463509     IErMin=20 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 1.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.721D-03-0.146D-02-0.895D-04-0.940D-03 0.295D-02 0.209D-02
 Coeff-Com: -0.129D-02-0.900D-02-0.203D-03 0.169D-01 0.196D-02-0.241D-01
 Coeff-Com: -0.356D-01 0.210D-01 0.111D+00 0.153D-01-0.168D+00-0.214D+00
 Coeff-Com:  0.266D+00 0.102D+01
 Coeff:      0.721D-03-0.146D-02-0.895D-04-0.940D-03 0.295D-02 0.209D-02
 Coeff:     -0.129D-02-0.900D-02-0.203D-03 0.169D-01 0.196D-02-0.241D-01
 Coeff:     -0.356D-01 0.210D-01 0.111D+00 0.153D-01-0.168D+00-0.214D+00
 Coeff:      0.266D+00 0.102D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.14D-07 MaxDP=1.14D-04 DE=-2.07D-10 OVMax= 1.14D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  1.00D+00  2.23D+00  1.97D+00  1.66D+00  1.38D+00
                    CP:  8.96D-01
 E= -2746.88224463518     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 7.74D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224463518     IErMin=20 ErrMin= 7.74D-08
 ErrMax= 7.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 6.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-03-0.460D-03-0.244D-03-0.415D-03 0.143D-02 0.539D-03
 Coeff-Com: -0.692D-03-0.116D-02-0.134D-02 0.330D-02 0.546D-02-0.980D-02
 Coeff-Com: -0.198D-01 0.345D-02 0.557D-01 0.335D-01-0.151D+00-0.204D+00
 Coeff-Com:  0.579D-01 0.123D+01
 Coeff:      0.367D-03-0.460D-03-0.244D-03-0.415D-03 0.143D-02 0.539D-03
 Coeff:     -0.692D-03-0.116D-02-0.134D-02 0.330D-02 0.546D-02-0.980D-02
 Coeff:     -0.198D-01 0.345D-02 0.557D-01 0.335D-01-0.151D+00-0.204D+00
 Coeff:      0.579D-01 0.123D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=1.90D-05 DE=-9.28D-11 OVMax= 5.35D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.09D-08    CP:  1.00D+00  2.25D+00  1.97D+00  1.66D+00  1.47D+00
                    CP:  1.01D+00  1.23D+00
 E= -2746.88224463529     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 5.23D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224463529     IErMin=20 ErrMin= 5.23D-08
 ErrMax= 5.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 3.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.531D-05 0.127D-03-0.333D-03-0.116D-03 0.482D-03 0.130D-02
 Coeff-Com: -0.684D-03-0.460D-02 0.101D-02 0.110D-01 0.911D-02-0.153D-01
 Coeff-Com: -0.426D-01 0.194D-01 0.750D-01 0.496D-02-0.171D+00-0.252D+00
 Coeff-Com:  0.336D+00 0.103D+01
 Coeff:      0.531D-05 0.127D-03-0.333D-03-0.116D-03 0.482D-03 0.130D-02
 Coeff:     -0.684D-03-0.460D-02 0.101D-02 0.110D-01 0.911D-02-0.153D-01
 Coeff:     -0.426D-01 0.194D-01 0.750D-01 0.496D-02-0.171D+00-0.252D+00
 Coeff:      0.336D+00 0.103D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.19D-05 DE=-1.08D-10 OVMax= 3.31D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.63D-08    CP:  1.00D+00  2.25D+00  1.98D+00  1.67D+00  1.47D+00
                    CP:  1.06D+00  1.31D+00  1.33D+00
 E= -2746.88224463534     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 4.41D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224463534     IErMin=20 ErrMin= 4.41D-08
 ErrMax= 4.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-12 BMatP= 1.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.434D-03-0.168D-03-0.104D-02-0.388D-03 0.158D-02 0.121D-02
 Coeff-Com: -0.150D-02-0.229D-02 0.833D-03 0.601D-02 0.849D-02-0.164D-01
 Coeff-Com: -0.236D-01 0.949D-02 0.108D+00-0.330D-02-0.247D+00-0.462D+00
 Coeff-Com:  0.485D+00 0.114D+01
 Coeff:      0.434D-03-0.168D-03-0.104D-02-0.388D-03 0.158D-02 0.121D-02
 Coeff:     -0.150D-02-0.229D-02 0.833D-03 0.601D-02 0.849D-02-0.164D-01
 Coeff:     -0.236D-01 0.949D-02 0.108D+00-0.330D-02-0.247D+00-0.462D+00
 Coeff:      0.485D+00 0.114D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.92D-05 DE=-5.18D-11 OVMax= 3.78D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.68D-08    CP:  1.00D+00  2.26D+00  1.99D+00  1.66D+00  1.45D+00
                    CP:  1.09D+00  1.45D+00  1.77D+00  1.81D+00
 E= -2746.88224463526     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 2.49D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.88224463534     IErMin=20 ErrMin= 2.49D-08
 ErrMax= 2.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 6.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-03-0.162D-03-0.271D-03-0.659D-03 0.201D-03 0.218D-02
 Coeff-Com: -0.399D-03-0.437D-02-0.393D-02 0.864D-02 0.149D-01-0.122D-01
 Coeff-Com: -0.300D-01 0.160D-01 0.844D-01 0.116D+00-0.328D+00-0.381D+00
 Coeff-Com:  0.280D+00 0.124D+01
 Coeff:      0.315D-03-0.162D-03-0.271D-03-0.659D-03 0.201D-03 0.218D-02
 Coeff:     -0.399D-03-0.437D-02-0.393D-02 0.864D-02 0.149D-01-0.122D-01
 Coeff:     -0.300D-01 0.160D-01 0.844D-01 0.116D+00-0.328D+00-0.381D+00
 Coeff:      0.280D+00 0.124D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=9.94D-08 MaxDP=1.78D-05 DE= 8.19D-11 OVMax= 3.09D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.53D-08    CP:  1.00D+00  2.26D+00  1.98D+00  1.66D+00  1.46D+00
                    CP:  1.17D+00  1.32D+00  2.55D+00  2.21D+00  1.12D+00
 E= -2746.88224463530     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2746.88224463534     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-04 0.234D-03 0.239D-03-0.298D-03-0.163D-03 0.486D-04
 Coeff-Com: -0.844D-03-0.101D-02 0.193D-02 0.494D-02-0.261D-02-0.863D-02
 Coeff-Com: -0.751D-02 0.322D-01 0.788D-01-0.268D-01-0.253D+00-0.143D+00
 Coeff-Com:  0.463D+00 0.862D+00
 Coeff:     -0.690D-04 0.234D-03 0.239D-03-0.298D-03-0.163D-03 0.486D-04
 Coeff:     -0.844D-03-0.101D-02 0.193D-02 0.494D-02-0.261D-02-0.863D-02
 Coeff:     -0.751D-02 0.322D-01 0.788D-01-0.268D-01-0.253D+00-0.143D+00
 Coeff:      0.463D+00 0.862D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.28D-08 MaxDP=6.26D-06 DE=-4.00D-11 OVMax= 1.59D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  2.25D+00  1.97D+00  1.66D+00  1.43D+00
                    CP:  1.15D+00  1.29D+00  2.87D+00  2.39D+00  1.37D+00
                    CP:  1.55D+00
 E= -2746.88224463530     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2746.88224463534     IErMin=20 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-13 BMatP= 1.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D-04 0.113D-04-0.237D-03-0.682D-04 0.402D-03 0.323D-03
 Coeff-Com: -0.518D-03-0.204D-02 0.673D-03 0.549D-02 0.392D-02-0.269D-01
 Coeff-Com: -0.165D-01 0.377D-01 0.177D+00-0.614D-01-0.322D+00-0.231D+00
 Coeff-Com:  0.510D+00 0.925D+00
 Coeff:      0.944D-04 0.113D-04-0.237D-03-0.682D-04 0.402D-03 0.323D-03
 Coeff:     -0.518D-03-0.204D-02 0.673D-03 0.549D-02 0.392D-02-0.269D-01
 Coeff:     -0.165D-01 0.377D-01 0.177D+00-0.614D-01-0.322D+00-0.231D+00
 Coeff:      0.510D+00 0.925D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.66D-08 MaxDP=1.16D-05 DE= 5.46D-12 OVMax= 1.56D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.76D-08    CP:  1.00D+00  2.25D+00  1.97D+00  1.66D+00  1.44D+00
                    CP:  1.18D+00  1.21D+00  3.00D+00  2.64D+00  1.50D+00
                    CP:  2.08D+00  1.41D+00
 E= -2746.88224463527     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 7.93D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2746.88224463534     IErMin=20 ErrMin= 7.93D-09
 ErrMax= 7.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-13 BMatP= 7.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-04-0.118D-04-0.398D-03 0.214D-03 0.146D-02 0.143D-02
 Coeff-Com: -0.332D-02-0.570D-02 0.413D-02 0.109D-01-0.125D-02-0.301D-01
 Coeff-Com: -0.607D-01 0.864D-01 0.200D+00-0.279D-01-0.459D+00-0.361D+00
 Coeff-Com:  0.359D+00 0.129D+01
 Coeff:      0.196D-04-0.118D-04-0.398D-03 0.214D-03 0.146D-02 0.143D-02
 Coeff:     -0.332D-02-0.570D-02 0.413D-02 0.109D-01-0.125D-02-0.301D-01
 Coeff:     -0.607D-01 0.864D-01 0.200D+00-0.279D-01-0.459D+00-0.361D+00
 Coeff:      0.359D+00 0.129D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=1.24D-05 DE= 2.18D-11 OVMax= 1.56D-06

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  2.25D+00  1.96D+00  1.67D+00  1.45D+00
                    CP:  1.22D+00  1.13D+00  3.00D+00  2.78D+00  1.55D+00
                    CP:  2.74D+00  2.11D+00  2.69D+00
 E= -2746.88224463531     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 3.69D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2746.88224463534     IErMin=20 ErrMin= 3.69D-09
 ErrMax= 3.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-14 BMatP= 2.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-05 0.650D-04-0.428D-05-0.279D-03-0.413D-03 0.421D-03
 Coeff-Com:  0.139D-02-0.609D-03-0.276D-02 0.282D-02 0.843D-02 0.427D-02
 Coeff-Com: -0.562D-01-0.179D-01 0.807D-01 0.145D+00-0.150D+00-0.271D+00
 Coeff-Com: -0.579D-01 0.131D+01
 Coeff:     -0.284D-05 0.650D-04-0.428D-05-0.279D-03-0.413D-03 0.421D-03
 Coeff:      0.139D-02-0.609D-03-0.276D-02 0.282D-02 0.843D-02 0.427D-02
 Coeff:     -0.562D-01-0.179D-01 0.807D-01 0.145D+00-0.150D+00-0.271D+00
 Coeff:     -0.579D-01 0.131D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.02D-08 MaxDP=3.65D-06 DE=-3.46D-11 OVMax= 6.21D-07

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  9.17D-09    CP:  1.00D+00  2.25D+00  1.96D+00  1.67D+00  1.46D+00
                    CP:  1.23D+00  1.11D+00  3.00D+00  2.89D+00  1.58D+00
                    CP:  2.91D+00  2.28D+00  3.00D+00  1.34D+00
 E= -2746.88224463534     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 2.20D-09 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2746.88224463534     IErMin=20 ErrMin= 2.20D-09
 ErrMax= 2.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 6.55D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.608D-04-0.430D-03-0.552D-03 0.893D-03 0.209D-02
 Coeff-Com: -0.994D-03-0.394D-02 0.408D-03 0.105D-01 0.206D-01-0.338D-01
 Coeff-Com: -0.698D-01 0.208D-01 0.172D+00 0.957D-01-0.178D+00-0.417D+00
 Coeff-Com:  0.219D+00 0.116D+01
 Coeff:      0.114D-03-0.608D-04-0.430D-03-0.552D-03 0.893D-03 0.209D-02
 Coeff:     -0.994D-03-0.394D-02 0.408D-03 0.105D-01 0.206D-01-0.338D-01
 Coeff:     -0.698D-01 0.208D-01 0.172D+00 0.957D-01-0.178D+00-0.417D+00
 Coeff:      0.219D+00 0.116D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.89D-06 DE=-2.82D-11 OVMax= 3.64D-07

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  2.65D-09    CP:  1.00D+00  2.25D+00  1.96D+00  1.67D+00  1.46D+00
                    CP:  1.24D+00  1.09D+00  3.00D+00  2.95D+00  1.59D+00
                    CP:  2.98D+00  2.39D+00  3.00D+00  1.47D+00  1.79D+00
 E= -2746.88224463536     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.71D-09 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.88224463536     IErMin=20 ErrMin= 1.71D-09
 ErrMax= 1.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.12D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.20D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.57D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.62D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.75D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.524D-04-0.780D-04-0.770D-03-0.217D-03 0.372D-02 0.125D-01
 Coeff-Com: -0.174D-01-0.193D-01 0.408D-02 0.567D-01 0.326D-01-0.404D-01
 Coeff-Com: -0.334D+00 0.194D+00 0.111D+01
 Coeff:      0.524D-04-0.780D-04-0.770D-03-0.217D-03 0.372D-02 0.125D-01
 Coeff:     -0.174D-01-0.193D-01 0.408D-02 0.567D-01 0.326D-01-0.404D-01
 Coeff:     -0.334D+00 0.194D+00 0.111D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.67D-09 MaxDP=8.26D-07 DE=-2.64D-11 OVMax= 1.54D-07

 SCF Done:  E(UBHandHLYP) =  -2746.88224464     A.U. after   36 cycles
            NFock= 36  Conv=0.67D-08     -V/T= 2.0032
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7626 S= 0.5063
 <L.S>= 0.000000000000E+00
 KE= 2.738126273242D+03 PE=-9.705440154981D+03 EE= 2.621645659596D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7626,   after     0.7501
 Leave Link  502 at Thu Jul 22 10:37:51 2021, MaxMem=  4294967296 cpu:      4728.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21540394D+03


 **** Warning!!: The largest beta MO coefficient is  0.21111960D+03

 Leave Link  801 at Thu Jul 22 10:37:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 10:37:51 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 10:37:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 10:42:07 2021, MaxMem=  4294967296 cpu:      4049.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.85D+02 2.17D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D+01 6.63D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+00 2.16D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.25D-02 2.40D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-04 2.06D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-06 1.84D-04.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-08 1.43D-05.
     54 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-10 1.22D-06.
      6 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.59D-12 9.01D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.37D-14 9.34D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.45D-15 3.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   654 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      143.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 11:00:11 2021, MaxMem=  4294967296 cpu:     17328.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 11:00:12 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 11:00:12 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 11:03:44 2021, MaxMem=  4294967296 cpu:      3395.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.61486698D+00-2.22216810D+00-9.75929585D-01
 Polarizability= 1.85631930D+02 1.33513871D+00 1.28605800D+02
                -2.12906664D+00-1.33076254D-01 1.16773830D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.005939439    0.001501931    0.004726598
      2        6          -0.007453833   -0.031868167   -0.004904554
      3        1          -0.005434069    0.012629059    0.001235212
      4        1           0.011112110   -0.001745510   -0.008200394
      5        1          -0.010679290   -0.007801489   -0.002147587
      6        6           0.024370849   -0.008835644   -0.007859580
      7        8           0.015386607    0.004707481    0.028469003
      8        8          -0.019532562    0.005288472   -0.011967883
      9        1          -0.016042939    0.004227489   -0.002463346
     10        7          -0.045231675    0.003087481    0.084100593
     11        1           0.016853465    0.002879145   -0.002772562
     12        1           0.010043357   -0.019760077   -0.031842028
     13        1           0.038501093    0.033854257   -0.017975995
     14        1          -0.029704672   -0.071061916   -0.025329275
     15        6           0.109373385    0.105778927    0.085341785
     16        1           0.014328114   -0.004278278    0.003273925
     17        1          -0.001951380   -0.016396479    0.011781135
     18        6          -0.047781771   -0.012043782   -0.071479126
     19        1           0.052336650   -0.024852468    0.029664267
     20        8           0.015495718    0.117383817   -0.107385853
     21        6          -0.025144769   -0.171026469    0.019748503
     22        7          -0.112638200    0.052526572   -0.047208835
     23        1           0.071704676    0.009792704   -0.018893747
     24        8          -0.059837145    0.019364121   -0.004340741
     25        1          -0.026929153    0.037605404   -0.018647245
     26        1           0.050663329    0.029866076    0.076559451
     27       29           0.045691937    0.038869397    0.056185638
     28       17          -0.073439272   -0.109692054   -0.017667356
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.171026469 RMS     0.047187217
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 11:03:44 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.132456866 RMS     0.027123573
 Search for a local minimum.
 Step number   2 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27124D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.52D-02 DEPred=-8.55D-02 R= 9.96D-01
 TightC=F SS=  1.41D+00  RLast= 3.35D-01 DXNew= 5.0454D-01 1.0058D+00
 Trust test= 9.96D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.602 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.13365194 RMS(Int)=  0.00876675
 Iteration  2 RMS(Cart)=  0.01123255 RMS(Int)=  0.00464925
 Iteration  3 RMS(Cart)=  0.00046951 RMS(Int)=  0.00463961
 Iteration  4 RMS(Cart)=  0.00001918 RMS(Int)=  0.00463960
 Iteration  5 RMS(Cart)=  0.00000082 RMS(Int)=  0.00463960
 ITry= 1 IFail=0 DXMaxC= 6.86D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89636  -0.00505  -0.00539   0.00000  -0.00539   2.89097
    R2        2.09171  -0.01376  -0.01543   0.00000  -0.01543   2.07628
    R3        2.09124  -0.01379  -0.01595   0.00000  -0.01595   2.07530
    R4        2.09293  -0.01316  -0.01379   0.00000  -0.01379   2.07915
    R5        2.87520   0.00581   0.00139   0.00000   0.00139   2.87659
    R6        2.76808   0.01756   0.00085   0.00000   0.00085   2.76893
    R7        2.09778  -0.01347  -0.01269   0.00000  -0.01269   2.08509
    R8        2.30761   0.00220   0.00057   0.00000   0.00057   2.30818
    R9        2.53835  -0.03887  -0.03979   0.00000  -0.03979   2.49856
   R10        3.94209   0.01452  -0.04757   0.00000  -0.04757   3.89452
   R11        1.82084  -0.00840  -0.00717   0.00000  -0.00717   1.81367
   R12        1.95839  -0.00698  -0.00727   0.00000  -0.00727   1.95112
   R13        2.06805  -0.04305  -0.06106   0.00000  -0.06106   2.00699
   R14        2.68113  -0.07830  -0.17394   0.00000  -0.17394   2.50720
   R15        2.79885   0.07215   0.07507   0.00000   0.07507   2.87392
   R16        2.76468  -0.02878  -0.20729   0.00000  -0.20807   2.55661
   R17        3.05155  -0.03875  -0.06684   0.00000  -0.06706   2.98449
   R18        3.17501  -0.02263   0.06680   0.00000   0.06506   3.24007
   R19        2.09043  -0.01417  -0.01748   0.00000  -0.01748   2.07295
   R20        2.08987  -0.01742  -0.01891   0.00000  -0.01891   2.07096
   R21        2.09284  -0.00893  -0.01407   0.00000  -0.01407   2.07876
   R22        2.77881  -0.03644  -0.04516   0.00000  -0.03819   2.74062
   R23        2.65653  -0.01681   0.12131   0.00000   0.11692   2.77345
   R24        2.43491  -0.08338  -0.10052   0.00000  -0.10065   2.33426
   R25        3.35010   0.07282   0.13368   0.00000   0.13382   3.48392
   R26        2.66209  -0.07858  -0.08973   0.00000  -0.08973   2.57236
   R27        2.26287  -0.06586  -0.20550   0.00000  -0.20504   2.05783
   R28        4.00390   0.02610  -0.05688   0.00000  -0.05683   3.94708
   R29        2.09169  -0.09480  -0.14917   0.00000  -0.14917   1.94252
   R30        3.61518   0.13246   0.11048   0.00000   0.11048   3.72565
    A1        1.92807  -0.00046   0.00413   0.00000   0.00412   1.93219
    A2        1.92055   0.00157   0.00036   0.00000   0.00036   1.92091
    A3        1.93378   0.00267   0.00353   0.00000   0.00352   1.93730
    A4        1.87889  -0.00150  -0.00369   0.00000  -0.00369   1.87520
    A5        1.91272  -0.00035  -0.00150   0.00000  -0.00152   1.91120
    A6        1.88859  -0.00208  -0.00319   0.00000  -0.00319   1.88540
    A7        1.97457  -0.00220  -0.00918   0.00000  -0.00918   1.96539
    A8        1.91214  -0.00422   0.00641   0.00000   0.00639   1.91853
    A9        1.87688   0.00247   0.00130   0.00000   0.00126   1.87814
   A10        1.91261   0.00338  -0.00003   0.00000  -0.00001   1.91260
   A11        1.88052  -0.00386  -0.00028   0.00000  -0.00029   1.88023
   A12        1.90563   0.00471   0.00201   0.00000   0.00199   1.90763
   A13        2.08810   0.05514   0.03649   0.00000   0.03649   2.12459
   A14        2.13864  -0.03229  -0.02135   0.00000  -0.02135   2.11729
   A15        2.05643  -0.02286  -0.01513   0.00000  -0.01513   2.04130
   A16        1.88671   0.08562   0.07316   0.00000   0.07316   1.95987
   A17        2.14763  -0.02641  -0.03980   0.00000  -0.03980   2.10783
   A18        2.24083  -0.05028  -0.25204   0.00000  -0.24775   1.99308
   A19        1.59054   0.03581   0.09702   0.00000   0.11388   1.70442
   A20        1.42133  -0.00049   0.00906   0.00000   0.05098   1.47231
   A21        1.54283   0.01525   0.01223   0.00000   0.01162   1.55445
   A22        2.19020   0.00255   0.02030   0.00000   0.02069   2.21089
   A23        1.68286   0.00262   0.02989   0.00000   0.02893   1.71179
   A24        1.70530  -0.00670  -0.03022   0.00000  -0.02937   1.67593
   A25        1.52600  -0.01181   0.02509   0.00000   0.02843   1.55443
   A26        1.90386   0.01895   0.02385   0.00000   0.02489   1.92875
   A27        2.40608  -0.01840   0.00487   0.00000   0.00194   2.40802
   A28        2.37118  -0.00989  -0.06553   0.00000  -0.06866   2.30252
   A29        1.94679  -0.00320  -0.02898   0.00000  -0.02715   1.91965
   A30        2.10092  -0.00712  -0.01159   0.00000  -0.01210   2.08882
   A31        2.09495  -0.01631  -0.03288   0.00000  -0.03306   2.06189
   A32        1.54469   0.07273   0.08311   0.00000   0.08377   1.62846
   A33        1.89187   0.00980   0.02222   0.00000   0.02158   1.91346
   A34        1.87503  -0.03031  -0.03008   0.00000  -0.03014   1.84489
   A35        1.90030  -0.02646  -0.02639   0.00000  -0.02505   1.87525
   A36        2.06127  -0.01054  -0.00885   0.00000  -0.00439   2.05689
   A37        2.29804  -0.01328  -0.00662   0.00000  -0.00807   2.28997
   A38        1.86419   0.03500   0.04514   0.00000   0.04512   1.90931
   A39        2.37175  -0.03981  -0.08329   0.00000  -0.08385   2.28791
   A40        1.90807   0.00979   0.04429   0.00000   0.04675   1.95482
   A41        2.03385   0.01350   0.01001   0.00000   0.01380   2.04765
   A42        1.76952   0.00113   0.02639   0.00000   0.02526   1.79478
   A43        2.49300  -0.00292  -0.08305   0.00000  -0.08408   2.40892
   A44        2.39677  -0.01350  -0.04261   0.00000  -0.04541   2.35136
   A45        2.19151  -0.03317  -0.04252   0.00000  -0.04252   2.14899
   A46        1.60482   0.01486   0.02457   0.00000   0.02451   1.62933
   A47        1.58952   0.00333  -0.00192   0.00000  -0.00244   1.58707
   A48        1.47694  -0.01856  -0.02252   0.00000  -0.02253   1.45441
   A49        1.72221   0.01411   0.04275   0.00000   0.04388   1.76610
   A50        1.43490   0.02987   0.05323   0.00000   0.05371   1.48861
   A51        3.08176  -0.00371   0.00205   0.00000   0.00198   3.08375
   A52        3.01313   0.03180   0.04859   0.00000   0.04909   3.06222
    D1       -1.03518   0.00101   0.00022   0.00000   0.00021  -1.03497
    D2        3.10843   0.00128   0.00193   0.00000   0.00194   3.11037
    D3        1.03927  -0.00345  -0.00475   0.00000  -0.00476   1.03451
    D4       -3.10743   0.00217   0.00199   0.00000   0.00198  -3.10545
    D5        1.03618   0.00244   0.00369   0.00000   0.00371   1.03989
    D6       -1.03299  -0.00229  -0.00298   0.00000  -0.00299  -1.03598
    D7        1.08790   0.00204   0.00348   0.00000   0.00348   1.09138
    D8       -1.05167   0.00231   0.00518   0.00000   0.00520  -1.04647
    D9       -3.12084  -0.00242  -0.00149   0.00000  -0.00149  -3.12234
   D10        3.10480   0.00086   0.01489   0.00000   0.01490   3.11970
   D11       -0.03071   0.00257   0.01173   0.00000   0.01172  -0.01899
   D12       -1.03907  -0.00363   0.01675   0.00000   0.01676  -1.02231
   D13        2.10860  -0.00193   0.01359   0.00000   0.01359   2.12219
   D14        1.03247   0.00167   0.01898   0.00000   0.01899   1.05145
   D15       -2.10305   0.00337   0.01583   0.00000   0.01581  -2.08724
   D16       -2.21179  -0.01678  -0.05689   0.00000  -0.04422  -2.25600
   D17       -0.81626   0.01733   0.09535   0.00000   0.08266  -0.73359
   D18        1.89539  -0.01343  -0.04965   0.00000  -0.03698   1.85842
   D19       -2.99226   0.02067   0.10258   0.00000   0.08991  -2.90236
   D20       -0.16053  -0.01349  -0.05048   0.00000  -0.03779  -0.19832
   D21        1.23500   0.02062   0.10176   0.00000   0.08909   1.32409
   D22        0.40854  -0.00033   0.01450   0.00000   0.01448   0.42302
   D23       -2.73885  -0.00200   0.01747   0.00000   0.01749  -2.72135
   D24       -0.00758  -0.00027   0.00337   0.00000   0.00331  -0.00427
   D25        3.13998   0.00114   0.00005   0.00000   0.00010   3.14009
   D26        2.86478  -0.01675  -0.03384   0.00000  -0.03442   2.83036
   D27       -1.69543  -0.00214   0.00945   0.00000   0.01004  -1.68539
   D28       -1.90435   0.00955   0.02109   0.00000   0.02064  -1.88371
   D29        0.53181  -0.00831  -0.00665   0.00000  -0.00665   0.52516
   D30        2.46958   0.00184   0.00756   0.00000   0.00689   2.47647
   D31        0.28838   0.01175   0.03857   0.00000   0.03933   0.32771
   D32        2.72455  -0.00611   0.01083   0.00000   0.01204   2.73659
   D33       -1.62087   0.00404   0.02504   0.00000   0.02558  -1.59529
   D34        2.69912   0.00133  -0.01468   0.00000  -0.01489   2.68424
   D35       -1.14790  -0.01653  -0.04241   0.00000  -0.04218  -1.19007
   D36        0.78987  -0.00637  -0.02820   0.00000  -0.02864   0.76123
   D37       -0.16372   0.01357  -0.00973   0.00000  -0.01012  -0.17385
   D38        2.27244  -0.00429  -0.03746   0.00000  -0.03741   2.23503
   D39       -2.07298   0.00586  -0.02325   0.00000  -0.02388  -2.09686
   D40       -1.10132   0.01396   0.09180   0.00000   0.09297  -1.00835
   D41       -2.60573   0.00389   0.06104   0.00000   0.05916  -2.54657
   D42        1.66910  -0.00706   0.02412   0.00000   0.02294   1.69204
   D43        1.62347  -0.01679  -0.02262   0.00000  -0.02315   1.60033
   D44       -2.14760   0.00578   0.02296   0.00000   0.02183  -2.12577
   D45       -3.07976   0.00254   0.00304   0.00000   0.00317  -3.07659
   D46       -0.56765   0.02511   0.04862   0.00000   0.04815  -0.51950
   D47       -1.21637  -0.00046   0.02846   0.00000   0.02833  -1.18804
   D48        1.29574   0.02211   0.07405   0.00000   0.07331   1.36905
   D49       -0.13798  -0.00998   0.00297   0.00000   0.00235  -0.13563
   D50        2.37413   0.01259   0.04855   0.00000   0.04733   2.42146
   D51        2.03988   0.00778  -0.00457   0.00000  -0.00553   2.03435
   D52       -1.45343   0.00601  -0.02795   0.00000  -0.03013  -1.48357
   D53        0.36139  -0.00304   0.00963   0.00000   0.00951   0.37090
   D54       -3.13192  -0.00481  -0.01374   0.00000  -0.01509   3.13617
   D55       -2.49687   0.00714   0.00893   0.00000   0.00871  -2.48816
   D56        0.29301   0.00537  -0.01444   0.00000  -0.01589   0.27711
   D57       -0.17099   0.01509   0.03723   0.00000   0.03745  -0.13354
   D58       -2.86339   0.02161   0.05791   0.00000   0.05341  -2.80998
   D59       -2.95607   0.01812   0.00768   0.00000   0.00767  -2.94840
   D60        0.31398  -0.01368  -0.04091   0.00000  -0.04142   0.27256
   D61        1.73217   0.01193   0.00479   0.00000   0.00359   1.73577
   D62       -0.54203  -0.00650  -0.01047   0.00000  -0.00991  -0.55194
   D63        1.95954   0.02189   0.03466   0.00000   0.03410   1.99363
   D64       -0.28787   0.00357   0.02905   0.00000   0.02946  -0.25841
   D65       -2.02522  -0.01010  -0.01216   0.00000  -0.01114  -2.03636
   D66        0.49834   0.00597  -0.01326   0.00000  -0.01514   0.48320
   D67       -1.23902  -0.00770  -0.05448   0.00000  -0.05574  -1.29475
   D68        2.38166   0.01203   0.02260   0.00000   0.02405   2.40572
   D69        0.64431  -0.00164  -0.01861   0.00000  -0.01655   0.62777
         Item               Value     Threshold  Converged?
 Maximum Force            0.132457     0.000450     NO 
 RMS     Force            0.027124     0.000300     NO 
 Maximum Displacement     0.686480     0.001800     NO 
 RMS     Displacement     0.132824     0.001200     NO 
 Predicted change in Energy=-1.518889D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 11:03:44 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.335495    0.273640    2.730081
      2          6           0       -3.946172    0.750524    1.410969
      3          1           0       -2.929394   -0.741902    2.625488
      4          1           0       -4.106040    0.241109    3.511902
      5          1           0       -2.539192    0.954995    3.065016
      6          6           0       -2.936709    0.769310    0.271759
      7          8           0       -3.252138    1.101170   -0.860619
      8          8           0       -1.675608    0.422455    0.465361
      9          1           0       -1.368128    0.153489    1.333827
     10          7           0       -4.519791    2.088065    1.580995
     11          1           0       -4.747102    0.042185    1.138547
     12          1           0       -5.492501    2.177007    1.246391
     13          1           0       -4.971307    1.928922    2.529028
     14          1           0       -5.655873    5.395273   -1.780724
     15          6           0       -6.303741    4.447904   -2.446328
     16          1           0       -8.057637    5.740224   -3.096006
     17          1           0       -6.455730    6.466996   -3.439305
     18          6           0       -6.994295    5.528932   -3.263266
     19          1           0       -7.517489    3.933069   -2.142839
     20          8           0       -4.575202    2.929145   -2.592308
     21          6           0       -5.074436    3.854483   -3.240634
     22          7           0       -6.645949    3.470076   -1.080128
     23          1           0       -7.693081    3.326173   -0.818141
     24          8           0       -4.854718    3.717499   -4.577015
     25          1           0       -6.949777    4.943547   -4.193544
     26          1           0       -5.608485    3.553056   -5.256316
     27         29           0       -4.910763    2.324162   -0.883421
     28         17           0       -6.083195    0.781402   -1.247053
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529837   0.000000
     3  H    1.098719   2.176288   0.000000
     4  H    1.098200   2.167714   1.771027   0.000000
     5  H    1.100238   2.181117   1.795801   1.778863   0.000000
     6  C    2.539304   1.522225   2.797116   3.484948   2.827504
     7  O    3.685767   2.400989   3.956517   4.537378   3.992527
     8  O    2.811819   2.481384   2.755695   3.901449   2.790624
     9  H    2.415470   2.647398   2.215324   3.499693   2.238486
    10  N    2.452569   1.465252   3.410139   2.703857   2.721936
    11  H    2.139903   1.103380   2.475853   2.466444   3.069099
    12  H    3.236791   2.110230   4.122070   3.286718   3.677328
    13  H    2.335864   1.920827   3.363334   2.136222   2.674135
    14  H    7.208512   5.889285   8.032018   7.548463   7.273992
    15  C    7.282181   5.840161   8.002726   7.617580   7.533070
    16  H    9.280380   7.881248  10.052479   9.461492   9.555618
    17  H    9.281963   7.905763  10.059074   9.622993   9.382303
    18  C    8.770696   7.346611   9.514421   9.066752   8.989771
    19  H    7.390930   5.959232   8.102032   7.566020   7.795776
    20  O    6.075886   4.600901   6.588677   6.686332   6.328342
    21  C    7.176057   5.704818   7.754957   7.719522   7.388891
    22  N    5.974445   4.570593   6.729423   6.161502   6.353998
    23  H    6.395029   5.063816   7.148464   6.413561   6.874879
    24  O    8.219601   6.744208   8.687300   8.836084   8.449480
    25  H    9.099870   7.616669   9.746128   9.464337   9.383416
    26  H    8.927686   7.420927   9.367338   9.492523   9.242026
    27  Cu   4.443367   2.944656   5.063499   4.930067   4.805114
    28  Cl   4.860583   3.410704   5.221445   5.181574   5.584266
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221436   0.000000
     8  O    1.322182   2.168945   0.000000
     9  H    1.991902   3.043549   0.959750   0.000000
    10  N    2.441180   2.922736   3.479695   3.706300   0.000000
    11  H    2.134843   2.711648   3.167311   3.386442   2.105483
    12  H    3.076295   3.258243   4.272837   4.594858   1.032489
    13  H    3.252621   3.889784   4.170107   4.190890   1.062054
    14  H    5.745091   5.006381   6.753986   7.453958   4.850718
    15  C    5.679520   4.798685   6.789829   7.555915   4.997063
    16  H    7.891497   7.043479   9.038379   9.776736   6.908614
    17  H    7.656313   6.760526   8.639008   9.408871   6.937312
    18  C    7.184316   6.275470   8.262396   9.037832   6.436582
    19  H    6.068212   5.277970   7.297581   8.011684   5.124175
    20  O    3.943656   2.844422   4.903109   5.779630   4.257574
    21  C    5.140532   4.070132   6.088123   6.954119   5.164879
    22  N    4.783324   4.144617   6.031651   6.684484   3.675877
    23  H    5.508948   4.967336   6.803598   7.396075   4.166358
    24  O    5.990090   4.819236   6.810992   7.732822   6.378739
    25  H    7.312175   6.288464   8.364360   9.200614   6.885049
    26  H    6.741457   5.557541   7.616152   8.542112   7.076742
    27  Cu   2.765664   2.060890   3.987723   4.709382   2.506382
    28  Cl   3.493896   2.875147   4.742154   5.411753   3.485607
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.263784   0.000000
    13  H    2.354460   1.406537   0.000000
    14  H    6.164703   4.421239   5.572987   0.000000
    15  C    5.889382   4.410358   5.733656   1.326751   0.000000
    16  H    7.833182   6.175180   7.462738   2.759969   2.273395
    17  H    8.071824   6.425540   7.643207   2.130552   2.255180
    18  C    7.384458   5.816166   7.113593   2.001791   1.520813
    19  H    5.794957   4.321020   5.685595   2.394740   1.352902
    20  O    4.720526   4.017805   5.233108   2.812171   2.305599
    21  C    5.815324   4.808545   6.083372   2.200782   1.579324
    22  N    4.503174   2.900889   4.266800   2.275406   1.714572
    23  H    4.826179   3.228844   4.534744   3.059078   2.416513
    24  O    6.796114   6.057387   7.328604   3.357978   2.678243
    25  H    7.570094   6.274575   7.628583   2.774877   1.927638
    26  H    7.345915   6.647719   7.978432   3.933923   3.029879
    27  Cu   3.053287   2.212730   3.435795   3.285127   2.982171
    28  Cl   2.832433   2.917859   4.100229   4.664249   3.863954
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.792249   0.000000
    18  C    1.096958   1.095904   0.000000
    19  H    2.113314   3.037917   2.018877   0.000000
    20  O    4.503691   4.095141   3.614012   3.141168   0.000000
    21  C    3.532199   2.961869   2.547577   2.679523   1.235238
    22  N    3.348164   3.818826   3.020981   1.450276   2.620551
    23  H    3.339043   4.273910   3.364384   1.467644   3.609220
    24  O    4.067369   3.378958   3.095967   3.614143   2.153763
    25  H    1.751182   1.770270   1.100034   2.355579   3.501482
    26  H    3.930520   3.537005   3.129985   3.671845   2.924702
    27  Cu   5.144689   5.107106   4.502811   3.312059   1.843610
    28  Cl   5.648625   6.104976   5.237772   3.576680   2.948992
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.699113   0.000000
    23  H    3.606229   1.088959   0.000000
    24  O    1.361232   3.936743   4.726370   0.000000
    25  H    2.368756   3.457859   3.815985   2.457542   0.000000
    26  H    2.106903   4.303924   4.908606   1.027938   2.204997
    27  Cu   2.815160   2.088703   2.957969   3.948058   4.687821
    28  Cl   3.799446   2.752004   3.041638   4.606351   5.172642
                   26         27         28
    26  H    0.000000
    27  Cu   4.595563   0.000000
    28  Cl   4.897102   1.971531   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.24D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.339871   -0.783532   -0.453001
      2          6           0       -2.879218   -0.531686   -0.074231
      3          1           0       -5.015679   -0.248148    0.228051
      4          1           0       -4.570898   -1.854074   -0.371707
      5          1           0       -4.538249   -0.470124   -1.488832
      6          6           0       -2.509299    0.944243   -0.118536
      7          8           0       -1.390127    1.335097    0.175733
      8          8           0       -3.390431    1.863046   -0.475712
      9          1           0       -4.285496    1.616617   -0.719127
     10          7           0       -1.994880   -1.286635   -0.965837
     11          1           0       -2.737896   -0.882532    0.962293
     12          1           0       -1.285844   -1.855535   -0.476292
     13          1           0       -2.552981   -2.189980   -0.987031
     14          1           0        2.722877   -0.636899   -1.887827
     15          6           0        2.938722   -0.593138   -0.579483
     16          1           0        4.887444   -1.763797   -0.598573
     17          1           0        4.839370   -0.417374   -1.780516
     18          6           0        4.422156   -0.800816   -0.842481
     19          1           0        2.964895   -1.645121    0.270805
     20          8           0        1.431858    1.075450   -0.068643
     21          6           0        2.625833    0.938376   -0.354031
     22          7           0        1.578265   -1.540009   -0.140909
     23          1           0        1.769896   -2.493574    0.348809
     24          8           0        3.390699    1.942029    0.156471
     25          1           0        4.725794   -0.111803   -0.040521
     26          1           0        4.103420    1.791863    0.881823
     27         29           0        0.038070   -0.131292   -0.063483
     28         17           0       -0.064723   -0.588894    1.851450
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0632579      0.2938267      0.2716632
 Leave Link  202 at Thu Jul 22 11:03:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.0598993172 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 11:03:44 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.21D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   379   379   379   379 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 11:03:45 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 11:03:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999758   -0.020733    0.000192    0.007318 Ang=  -2.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7626 S= 0.5063
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.75538288603    
 Leave Link  401 at Thu Jul 22 11:03:47 2021, MaxMem=  4294967296 cpu:        37.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2746.97283248183    
 DIIS: error= 9.35D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.97283248183     IErMin= 1 ErrMin= 9.35D-03
 ErrMax= 9.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-01 BMatP= 4.94D-01
 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.35D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.429 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 GapD=    0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.94D-02 MaxDP=1.80D+00              OVMax= 5.16D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.83D-02    CP:  9.55D-01
 E= -2747.02210257592     Delta-E=       -0.049270094086 Rises=F Damp=F
 DIIS: error= 1.22D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.02210257592     IErMin= 2 ErrMin= 1.22D-03
 ErrMax= 1.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 4.94D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
 Coeff-Com:  0.611D-02 0.994D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.604D-02 0.994D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=2.34D-03 MaxDP=2.14D-01 DE=-4.93D-02 OVMax= 2.29D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.64D-03    CP:  9.58D-01  1.09D+00
 E= -2747.02384407416     Delta-E=       -0.001741498240 Rises=F Damp=F
 DIIS: error= 1.23D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.02384407416     IErMin= 2 ErrMin= 1.22D-03
 ErrMax= 1.23D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.04D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02
 Coeff-Com: -0.147D-01 0.516D+00 0.499D+00
 Coeff-En:   0.000D+00 0.205D+00 0.795D+00
 Coeff:     -0.145D-01 0.512D+00 0.503D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=1.42D-03 MaxDP=2.66D-01 DE=-1.74D-03 OVMax= 9.45D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.08D-04    CP:  9.51D-01  1.06D+00  7.19D-01
 E= -2747.02594444001     Delta-E=       -0.002100365852 Rises=F Damp=F
 DIIS: error= 2.96D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.02594444001     IErMin= 4 ErrMin= 2.96D-04
 ErrMax= 2.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-04 BMatP= 1.04D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03
 Coeff-Com: -0.504D-02 0.474D-01 0.162D+00 0.795D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.502D-02 0.473D-01 0.162D+00 0.796D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.89D-04 MaxDP=4.90D-02 DE=-2.10D-03 OVMax= 1.04D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.35D-04    CP:  9.49D-01  1.08D+00  7.26D-01  9.01D-01
 E= -2747.02626951268     Delta-E=       -0.000325072667 Rises=F Damp=F
 DIIS: error= 2.01D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.02626951268     IErMin= 5 ErrMin= 2.01D-04
 ErrMax= 2.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 5.95D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03
 Coeff-Com: -0.204D-03-0.663D-01-0.104D-01 0.451D+00 0.625D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.204D-03-0.662D-01-0.104D-01 0.451D+00 0.626D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=3.27D-04 MaxDP=5.72D-02 DE=-3.25D-04 OVMax= 9.08D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.19D-04    CP:  9.48D-01  1.07D+00  7.66D-01  1.07D+00  1.19D+00
 E= -2747.02648539829     Delta-E=       -0.000215885608 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.02648539829     IErMin= 6 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 3.10D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com:  0.722D-03-0.401D-01-0.340D-01 0.108D+00 0.249D+00 0.717D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.720D-03-0.400D-01-0.339D-01 0.108D+00 0.248D+00 0.717D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=2.60D-04 MaxDP=4.48D-02 DE=-2.16D-04 OVMax= 8.72D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  9.47D-01  1.08D+00  7.76D-01  1.05D+00  1.58D+00
                    CP:  1.62D+00
 E= -2747.02665740709     Delta-E=       -0.000172008804 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.02665740709     IErMin= 7 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.17D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com:  0.307D-03 0.345D-01-0.114D-01-0.244D+00-0.366D+00 0.456D+00
 Coeff-Com:  0.113D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.306D-03 0.344D-01-0.114D-01-0.243D+00-0.365D+00 0.455D+00
 Coeff:      0.113D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.23D-04 MaxDP=1.09D-01 DE=-1.72D-04 OVMax= 1.79D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.83D-05    CP:  9.45D-01  1.08D+00  7.85D-01  1.11D+00  2.29D+00
                    CP:  2.98D+00  2.20D+00
 E= -2747.02696733944     Delta-E=       -0.000309932351 Rises=F Damp=F
 DIIS: error= 1.65D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.02696733944     IErMin= 8 ErrMin= 1.65D-04
 ErrMax= 1.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 1.08D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03
 Coeff-Com: -0.745D-03 0.694D-01 0.295D-01-0.250D+00-0.554D+00-0.455D+00
 Coeff-Com:  0.597D+00 0.156D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.744D-03 0.693D-01 0.295D-01-0.249D+00-0.553D+00-0.454D+00
 Coeff:      0.596D+00 0.156D+01
 Gap=     0.230 Goal=   None    Shift=    0.000
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.01D-03 MaxDP=2.00D-01 DE=-3.10D-04 OVMax= 3.53D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.68D-04    CP:  9.41D-01  1.09D+00  7.92D-01  1.16D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00
 E= -2747.02746714085     Delta-E=       -0.000499801406 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.02746714085     IErMin= 9 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-05 BMatP= 7.64D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com: -0.651D-03 0.669D-02 0.216D-01 0.122D+00 0.105D-01-0.439D+00
 Coeff-Com: -0.101D+01 0.988D+00 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.650D-03 0.668D-02 0.215D-01 0.121D+00 0.105D-01-0.438D+00
 Coeff:     -0.101D+01 0.987D+00 0.130D+01
 Gap=     0.230 Goal=   None    Shift=    0.000
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=2.47D-01 DE=-5.00D-04 OVMax= 3.69D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.51D-04    CP:  9.36D-01  1.09D+00  8.16D-01  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00
 E= -2747.02788851468     Delta-E=       -0.000421373829 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.02788851468     IErMin=10 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 6.19D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.876D-04-0.300D-01-0.127D-02 0.207D+00 0.246D+00 0.129D-01
 Coeff-Com: -0.997D+00-0.129D-01 0.668D+00 0.907D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.875D-04-0.300D-01-0.127D-02 0.207D+00 0.245D+00 0.129D-01
 Coeff:     -0.996D+00-0.129D-01 0.668D+00 0.907D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=7.20D-04 MaxDP=1.44D-01 DE=-4.21D-04 OVMax= 1.94D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.40D-04    CP:  9.33D-01  1.09D+00  8.27D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
 E= -2747.02807902511     Delta-E=       -0.000190510432 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.02807902511     IErMin=11 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 3.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-03-0.718D-02-0.118D-01-0.669D-01 0.455D-01 0.202D+00
 Coeff-Com:  0.686D+00-0.720D+00-0.989D+00 0.161D+00 0.170D+01
 Coeff:      0.401D-03-0.718D-02-0.118D-01-0.669D-01 0.455D-01 0.202D+00
 Coeff:      0.686D+00-0.720D+00-0.989D+00 0.161D+00 0.170D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.09D-03 MaxDP=2.19D-01 DE=-1.91D-04 OVMax= 2.32D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.54D-04    CP:  9.29D-01  1.10D+00  8.39D-01  1.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  3.00D+00
 E= -2747.02828748298     Delta-E=       -0.000208457876 Rises=F Damp=F
 DIIS: error= 6.05D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.02828748298     IErMin=12 ErrMin= 6.05D-05
 ErrMax= 6.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04 0.247D-01 0.636D-02-0.164D+00-0.116D+00-0.251D+00
 Coeff-Com:  0.877D+00-0.101D+00-0.500D+00-0.639D+00 0.367D+00 0.150D+01
 Coeff:     -0.176D-04 0.247D-01 0.636D-02-0.164D+00-0.116D+00-0.251D+00
 Coeff:      0.877D+00-0.101D+00-0.500D+00-0.639D+00 0.367D+00 0.150D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.17D-03 MaxDP=2.39D-01 DE=-2.08D-04 OVMax= 2.73D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.37D-04    CP:  9.24D-01  1.11D+00  8.28D-01  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00
 E= -2747.02841091340     Delta-E=       -0.000123430413 Rises=F Damp=F
 DIIS: error= 4.70D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.02841091340     IErMin=13 ErrMin= 4.70D-05
 ErrMax= 4.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.249D-01 0.737D-02-0.119D+00-0.185D+00-0.736D-01
 Coeff-Com:  0.357D+00 0.399D+00-0.250D+00-0.590D+00-0.240D+00 0.899D+00
 Coeff-Com:  0.771D+00
 Coeff:     -0.130D-03 0.249D-01 0.737D-02-0.119D+00-0.185D+00-0.736D-01
 Coeff:      0.357D+00 0.399D+00-0.250D+00-0.590D+00-0.240D+00 0.899D+00
 Coeff:      0.771D+00
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=5.57D-02 DE=-1.23D-04 OVMax= 6.17D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.00D-04    CP:  9.23D-01  1.11D+00  8.35D-01  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.95D+00  1.31D+00
 E= -2747.02843482569     Delta-E=       -0.000023912290 Rises=F Damp=F
 DIIS: error= 2.73D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.02843482569     IErMin=14 ErrMin= 2.73D-05
 ErrMax= 2.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-04-0.440D-03 0.108D-02 0.250D-01-0.132D-01 0.504D-01
 Coeff-Com: -0.257D+00 0.233D+00 0.145D+00 0.343D-01-0.299D+00-0.289D+00
 Coeff-Com:  0.206D+00 0.117D+01
 Coeff:     -0.605D-04-0.440D-03 0.108D-02 0.250D-01-0.132D-01 0.504D-01
 Coeff:     -0.257D+00 0.233D+00 0.145D+00 0.343D-01-0.299D+00-0.289D+00
 Coeff:      0.206D+00 0.117D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=5.00D-02 DE=-2.39D-05 OVMax= 5.44D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  9.22D-01  1.12D+00  8.33D-01  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00  1.55D+00
 E= -2747.02844594686     Delta-E=       -0.000011121177 Rises=F Damp=F
 DIIS: error= 2.53D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.02844594686     IErMin=15 ErrMin= 2.53D-05
 ErrMax= 2.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 2.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-04-0.118D-01-0.325D-02 0.633D-01 0.864D-01 0.469D-01
 Coeff-Com: -0.258D+00-0.106D+00 0.177D+00 0.286D+00-0.471D-01-0.512D+00
 Coeff-Com: -0.920D-01 0.475D+00 0.895D+00
 Coeff:      0.405D-04-0.118D-01-0.325D-02 0.633D-01 0.864D-01 0.469D-01
 Coeff:     -0.258D+00-0.106D+00 0.177D+00 0.286D+00-0.471D-01-0.512D+00
 Coeff:     -0.920D-01 0.475D+00 0.895D+00
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=2.37D-02 DE=-1.11D-05 OVMax= 3.09D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  9.21D-01  1.12D+00  8.30D-01  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.72D+00  1.49D+00  1.55D+00
 E= -2747.02845003553     Delta-E=       -0.000004088672 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.02845003553     IErMin=16 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-07 BMatP= 1.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.725D-04-0.648D-02-0.343D-02 0.209D-01 0.407D-01 0.557D-01
 Coeff-Com: -0.134D-01-0.173D+00-0.408D-01 0.145D+00 0.187D+00-0.188D+00
 Coeff-Com: -0.123D+00-0.468D+00 0.277D+00 0.129D+01
 Coeff:      0.725D-04-0.648D-02-0.343D-02 0.209D-01 0.407D-01 0.557D-01
 Coeff:     -0.134D-01-0.173D+00-0.408D-01 0.145D+00 0.187D+00-0.188D+00
 Coeff:     -0.123D+00-0.468D+00 0.277D+00 0.129D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=8.02D-05 MaxDP=1.49D-02 DE=-4.09D-06 OVMax= 2.45D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  9.21D-01  1.12D+00  8.30D-01  1.10D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.81D+00  1.60D+00  1.92D+00
                    CP:  1.82D+00
 E= -2747.02845328887     Delta-E=       -0.000003253339 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.02845328887     IErMin=17 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 8.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-05 0.788D-02 0.133D-02-0.424D-01-0.742D-01 0.110D-01
 Coeff-Com:  0.164D+00 0.806D-01-0.165D+00-0.185D+00 0.874D-01 0.320D+00
 Coeff-Com:  0.934D-01-0.459D+00-0.814D+00 0.364D+00 0.161D+01
 Coeff:     -0.960D-05 0.788D-02 0.133D-02-0.424D-01-0.742D-01 0.110D-01
 Coeff:      0.164D+00 0.806D-01-0.165D+00-0.185D+00 0.874D-01 0.320D+00
 Coeff:      0.934D-01-0.459D+00-0.814D+00 0.364D+00 0.161D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=4.96D-05 MaxDP=9.54D-03 DE=-3.25D-06 OVMax= 2.32D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  9.21D-01  1.12D+00  8.28D-01  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00  1.64D+00  2.07D+00
                    CP:  3.00D+00  2.17D+00
 E= -2747.02845555220     Delta-E=       -0.000002263325 Rises=F Damp=F
 DIIS: error= 6.65D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.02845555220     IErMin=18 ErrMin= 6.65D-06
 ErrMax= 6.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 4.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-04 0.443D-02 0.106D-02-0.182D-01-0.406D-01-0.299D-02
 Coeff-Com:  0.395D-01 0.905D-01-0.403D-01-0.956D-01-0.487D-01 0.144D+00
 Coeff-Com:  0.126D+00 0.503D-01-0.475D+00-0.350D+00 0.520D+00 0.109D+01
 Coeff:     -0.247D-04 0.443D-02 0.106D-02-0.182D-01-0.406D-01-0.299D-02
 Coeff:      0.395D-01 0.905D-01-0.403D-01-0.956D-01-0.487D-01 0.144D+00
 Coeff:      0.126D+00 0.503D-01-0.475D+00-0.350D+00 0.520D+00 0.109D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=4.03D-05 MaxDP=9.27D-03 DE=-2.26D-06 OVMax= 1.29D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  9.21D-01  1.12D+00  8.27D-01  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.90D+00  1.57D+00  2.19D+00
                    CP:  3.00D+00  2.80D+00  1.30D+00
 E= -2747.02845616079     Delta-E=       -0.000000608592 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.02845616079     IErMin=19 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 1.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-05-0.157D-02-0.328D-03 0.103D-01 0.125D-01 0.211D-02
 Coeff-Com: -0.488D-01-0.213D-02 0.386D-01 0.400D-01-0.396D-01-0.793D-01
 Coeff-Com:  0.307D-03 0.184D+00 0.129D+00-0.234D+00-0.392D+00 0.377D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.286D-05-0.157D-02-0.328D-03 0.103D-01 0.125D-01 0.211D-02
 Coeff:     -0.488D-01-0.213D-02 0.386D-01 0.400D-01-0.396D-01-0.793D-01
 Coeff:      0.307D-03 0.184D+00 0.129D+00-0.234D+00-0.392D+00 0.377D+00
 Coeff:      0.101D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=2.60D-05 MaxDP=5.76D-03 DE=-6.09D-07 OVMax= 7.52D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.58D-06    CP:  9.20D-01  1.12D+00  8.26D-01  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.93D+00  1.54D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  1.51D+00  1.38D+00
 E= -2747.02845629075     Delta-E=       -0.000000129958 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845629075     IErMin=20 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 4.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-05-0.961D-03-0.161D-03 0.452D-02 0.779D-02 0.336D-02
 Coeff-Com: -0.137D-01-0.136D-01 0.831D-02 0.199D-01 0.948D-02-0.396D-01
 Coeff-Com: -0.449D-01 0.215D-01 0.138D+00 0.351D-01-0.157D+00-0.180D+00
 Coeff-Com:  0.171D+00 0.103D+01
 Coeff:      0.500D-05-0.961D-03-0.161D-03 0.452D-02 0.779D-02 0.336D-02
 Coeff:     -0.137D-01-0.136D-01 0.831D-02 0.199D-01 0.948D-02-0.396D-01
 Coeff:     -0.449D-01 0.215D-01 0.138D+00 0.351D-01-0.157D+00-0.180D+00
 Coeff:      0.171D+00 0.103D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=6.86D-06 MaxDP=9.27D-04 DE=-1.30D-07 OVMax= 1.73D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.02845631778     Delta-E=       -0.000000027030 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845631778     IErMin=20 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 2.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.298D-03 0.106D-03-0.254D-02-0.114D-02-0.420D-02 0.152D-01
 Coeff-Com: -0.660D-02-0.714D-02-0.885D-02 0.135D-01 0.268D-01-0.523D-02
 Coeff-Com: -0.615D-01-0.140D-01 0.802D-01 0.767D-01-0.145D+00-0.321D+00
 Coeff-Com:  0.148D+00 0.122D+01
 Coeff:      0.298D-03 0.106D-03-0.254D-02-0.114D-02-0.420D-02 0.152D-01
 Coeff:     -0.660D-02-0.714D-02-0.885D-02 0.135D-01 0.268D-01-0.523D-02
 Coeff:     -0.615D-01-0.140D-01 0.802D-01 0.767D-01-0.145D+00-0.321D+00
 Coeff:      0.148D+00 0.122D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=6.09D-06 MaxDP=1.47D-03 DE=-2.70D-08 OVMax= 1.54D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.35D-06    CP:  1.00D+00
 E= -2747.02845633487     Delta-E=       -0.000000017089 Rises=F Damp=F
 DIIS: error= 9.68D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845633487     IErMin=20 ErrMin= 9.68D-07
 ErrMax= 9.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-09 BMatP= 7.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.545D-04-0.165D-03-0.562D-03 0.380D-03-0.288D-03 0.214D-02
 Coeff-Com: -0.480D-03-0.283D-02-0.111D-03 0.532D-02 0.452D-02-0.562D-02
 Coeff-Com: -0.268D-01-0.522D-04 0.500D-01 0.263D-01-0.108D+00-0.344D+00
 Coeff-Com:  0.227D+00 0.117D+01
 Coeff:     -0.545D-04-0.165D-03-0.562D-03 0.380D-03-0.288D-03 0.214D-02
 Coeff:     -0.480D-03-0.283D-02-0.111D-03 0.532D-02 0.452D-02-0.562D-02
 Coeff:     -0.268D-01-0.522D-04 0.500D-01 0.263D-01-0.108D+00-0.344D+00
 Coeff:      0.227D+00 0.117D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=2.49D-06 MaxDP=3.53D-04 DE=-1.71D-08 OVMax= 9.00D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.40D-06    CP:  1.00D+00  1.11D+00
 E= -2747.02845634448     Delta-E=       -0.000000009614 Rises=F Damp=F
 DIIS: error= 6.41D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845634448     IErMin=20 ErrMin= 6.41D-07
 ErrMax= 6.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 4.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-03-0.157D-04-0.546D-03-0.517D-02 0.475D-02 0.493D-02
 Coeff-Com:  0.115D-02-0.989D-02-0.531D-02 0.994D-02 0.287D-01-0.952D-02
 Coeff-Com: -0.564D-01-0.223D-01 0.119D+00 0.148D+00-0.289D+00-0.591D+00
 Coeff-Com:  0.425D+00 0.125D+01
 Coeff:      0.629D-03-0.157D-04-0.546D-03-0.517D-02 0.475D-02 0.493D-02
 Coeff:      0.115D-02-0.989D-02-0.531D-02 0.994D-02 0.287D-01-0.952D-02
 Coeff:     -0.564D-01-0.223D-01 0.119D+00 0.148D+00-0.289D+00-0.591D+00
 Coeff:      0.425D+00 0.125D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=3.13D-04 DE=-9.61D-09 OVMax= 8.82D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.76D-07    CP:  1.00D+00  1.30D+00  1.38D+00
 E= -2747.02845635161     Delta-E=       -0.000000007124 Rises=F Damp=F
 DIIS: error= 4.12D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635161     IErMin=20 ErrMin= 4.12D-07
 ErrMax= 4.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-10 BMatP= 2.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-03-0.294D-04 0.444D-03-0.426D-03 0.412D-03 0.167D-02
 Coeff-Com: -0.168D-02-0.519D-02 0.506D-04 0.771D-02 0.110D-01-0.118D-01
 Coeff-Com: -0.233D-01 0.115D-01 0.970D-01 0.121D+00-0.354D+00-0.588D+00
 Coeff-Com:  0.430D+00 0.130D+01
 Coeff:      0.192D-03-0.294D-04 0.444D-03-0.426D-03 0.412D-03 0.167D-02
 Coeff:     -0.168D-02-0.519D-02 0.506D-04 0.771D-02 0.110D-01-0.118D-01
 Coeff:     -0.233D-01 0.115D-01 0.970D-01 0.121D+00-0.354D+00-0.588D+00
 Coeff:      0.430D+00 0.130D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=2.41D-04 DE=-7.12D-09 OVMax= 8.04D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.99D-07    CP:  1.00D+00  1.36D+00  2.05D+00  1.80D+00
 E= -2747.02845635554     Delta-E=       -0.000000003937 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635554     IErMin=20 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 8.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03 0.490D-03-0.464D-03-0.343D-03 0.532D-03 0.338D-03
 Coeff-Com: -0.740D-03 0.385D-03-0.472D-02-0.651D-03 0.108D-01 0.560D-02
 Coeff-Com: -0.238D-01-0.218D-01 0.925D-01 0.718D-01-0.149D+00-0.342D+00
 Coeff-Com:  0.257D+00 0.110D+01
 Coeff:      0.101D-03 0.490D-03-0.464D-03-0.343D-03 0.532D-03 0.338D-03
 Coeff:     -0.740D-03 0.385D-03-0.472D-02-0.651D-03 0.108D-01 0.560D-02
 Coeff:     -0.238D-01-0.218D-01 0.925D-01 0.718D-01-0.149D+00-0.342D+00
 Coeff:      0.257D+00 0.110D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=9.93D-07 MaxDP=1.60D-04 DE=-3.94D-09 OVMax= 3.33D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.58D-07    CP:  1.00D+00  1.47D+00  2.25D+00  2.21D+00  1.29D+00
 E= -2747.02845635656     Delta-E=       -0.000000001014 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635656     IErMin=20 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 5.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-03-0.482D-03-0.817D-03-0.405D-03 0.168D-02 0.165D-02
 Coeff-Com: -0.100D-03-0.707D-02-0.352D-02 0.142D-01 0.116D-01-0.267D-01
 Coeff-Com: -0.543D-01 0.205D-01 0.158D+00 0.160D+00-0.332D+00-0.335D+00
 Coeff-Com:  0.371D+00 0.102D+01
 Coeff:      0.536D-03-0.482D-03-0.817D-03-0.405D-03 0.168D-02 0.165D-02
 Coeff:     -0.100D-03-0.707D-02-0.352D-02 0.142D-01 0.116D-01-0.267D-01
 Coeff:     -0.543D-01 0.205D-01 0.158D+00 0.160D+00-0.332D+00-0.335D+00
 Coeff:      0.371D+00 0.102D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=6.57D-07 MaxDP=1.46D-04 DE=-1.01D-09 OVMax= 1.94D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.57D+00  2.29D+00  2.41D+00  1.40D+00
                    CP:  1.48D+00
 E= -2747.02845635696     Delta-E=       -0.000000000407 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635696     IErMin=20 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-11 BMatP= 2.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-03-0.206D-03-0.659D-03 0.148D-03 0.117D-02-0.142D-03
 Coeff-Com:  0.159D-02-0.105D-02-0.472D-02-0.764D-03 0.126D-01 0.635D-02
 Coeff-Com: -0.542D-01-0.197D-01 0.113D+00 0.152D+00-0.212D+00-0.590D+00
 Coeff-Com:  0.116D+00 0.148D+01
 Coeff:      0.198D-03-0.206D-03-0.659D-03 0.148D-03 0.117D-02-0.142D-03
 Coeff:      0.159D-02-0.105D-02-0.472D-02-0.764D-03 0.126D-01 0.635D-02
 Coeff:     -0.542D-01-0.197D-01 0.113D+00 0.152D+00-0.212D+00-0.590D+00
 Coeff:      0.116D+00 0.148D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=2.94D-07 MaxDP=1.87D-05 DE=-4.07D-10 OVMax= 1.49D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.00D+00  1.58D+00  2.31D+00  2.57D+00  1.58D+00
                    CP:  1.54D+00  1.69D+00
 E= -2747.02845635720     Delta-E=       -0.000000000230 Rises=F Damp=F
 DIIS: error= 8.92D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635720     IErMin=20 ErrMin= 8.92D-08
 ErrMax= 8.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 7.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.558D-04 0.114D-03-0.110D-04-0.655D-03-0.984D-03 0.229D-02
 Coeff-Com:  0.263D-02-0.453D-02-0.497D-02 0.839D-02 0.224D-01-0.344D-02
 Coeff-Com: -0.703D-01-0.793D-01 0.162D+00 0.143D+00-0.198D+00-0.473D+00
 Coeff-Com:  0.167D+00 0.133D+01
 Coeff:      0.558D-04 0.114D-03-0.110D-04-0.655D-03-0.984D-03 0.229D-02
 Coeff:      0.263D-02-0.453D-02-0.497D-02 0.839D-02 0.224D-01-0.344D-02
 Coeff:     -0.703D-01-0.793D-01 0.162D+00 0.143D+00-0.198D+00-0.473D+00
 Coeff:      0.167D+00 0.133D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=2.16D-07 MaxDP=1.82D-05 DE=-2.30D-10 OVMax= 9.09D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.00D+00  1.59D+00  2.36D+00  2.66D+00  1.59D+00
                    CP:  1.64D+00  2.11D+00  1.32D+00
 E= -2747.02845635737     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635737     IErMin=20 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03 0.118D-04-0.533D-03-0.592D-03 0.317D-03 0.213D-02
 Coeff-Com:  0.612D-03-0.234D-02-0.428D-02 0.547D-02 0.274D-01-0.198D-01
 Coeff-Com: -0.868D-01 0.120D-01 0.151D+00 0.131D+00-0.255D+00-0.462D+00
 Coeff-Com:  0.470D+00 0.103D+01
 Coeff:      0.185D-03 0.118D-04-0.533D-03-0.592D-03 0.317D-03 0.213D-02
 Coeff:      0.612D-03-0.234D-02-0.428D-02 0.547D-02 0.274D-01-0.198D-01
 Coeff:     -0.868D-01 0.120D-01 0.151D+00 0.131D+00-0.255D+00-0.462D+00
 Coeff:      0.470D+00 0.103D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=9.57D-08 MaxDP=7.02D-06 DE=-1.70D-10 OVMax= 5.38D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.87D-08    CP:  1.00D+00  1.60D+00  2.36D+00  2.68D+00  1.58D+00
                    CP:  1.61D+00  2.27D+00  1.59D+00  1.38D+00
 E= -2747.02845635730     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 4.15D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.02845635737     IErMin=20 ErrMin= 4.15D-08
 ErrMax= 4.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-05 0.444D-04 0.123D-03-0.760D-03-0.338D-03 0.168D-02
 Coeff-Com:  0.942D-03-0.342D-02-0.405D-02 0.115D-01 0.973D-02-0.113D-01
 Coeff-Com: -0.472D-01 0.228D-01 0.139D+00 0.502D-01-0.270D+00-0.273D+00
 Coeff-Com:  0.395D+00 0.978D+00
 Coeff:     -0.490D-05 0.444D-04 0.123D-03-0.760D-03-0.338D-03 0.168D-02
 Coeff:      0.942D-03-0.342D-02-0.405D-02 0.115D-01 0.973D-02-0.113D-01
 Coeff:     -0.472D-01 0.228D-01 0.139D+00 0.502D-01-0.270D+00-0.273D+00
 Coeff:      0.395D+00 0.978D+00
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=5.64D-06 DE= 6.64D-11 OVMax= 2.37D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.05D-08    CP:  1.00D+00  1.60D+00  2.36D+00  2.70D+00  1.57D+00
                    CP:  1.62D+00  2.26D+00  1.59D+00  1.81D+00  1.44D+00
 E= -2747.02845635739     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635739     IErMin=20 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 4.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-04 0.768D-04 0.816D-04-0.244D-04 0.993D-04-0.343D-04
 Coeff-Com: -0.438D-03-0.388D-03 0.220D-02 0.479D-03 0.377D-02-0.120D-01
 Coeff-Com: -0.613D-02 0.134D-01 0.554D-01 0.218D-01-0.219D+00-0.125D+00
 Coeff-Com:  0.420D+00 0.846D+00
 Coeff:     -0.645D-04 0.768D-04 0.816D-04-0.244D-04 0.993D-04-0.343D-04
 Coeff:     -0.438D-03-0.388D-03 0.220D-02 0.479D-03 0.377D-02-0.120D-01
 Coeff:     -0.613D-02 0.134D-01 0.554D-01 0.218D-01-0.219D+00-0.125D+00
 Coeff:      0.420D+00 0.846D+00
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=4.45D-06 DE=-8.82D-11 OVMax= 1.40D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  1.60D+00  2.36D+00  2.72D+00  1.56D+00
                    CP:  1.62D+00  2.27D+00  1.57D+00  2.05D+00  1.72D+00
                    CP:  1.27D+00
 E= -2747.02845635741     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635741     IErMin=20 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-13 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03 0.230D-03 0.195D-03-0.594D-03-0.615D-04 0.109D-02
 Coeff-Com:  0.117D-02-0.406D-02-0.367D-02 0.487D-02 0.189D-01-0.111D-01
 Coeff-Com: -0.635D-01-0.136D-01 0.147D+00 0.594D-01-0.247D+00-0.290D+00
 Coeff-Com:  0.276D+00 0.113D+01
 Coeff:     -0.122D-03 0.230D-03 0.195D-03-0.594D-03-0.615D-04 0.109D-02
 Coeff:      0.117D-02-0.406D-02-0.367D-02 0.487D-02 0.189D-01-0.111D-01
 Coeff:     -0.635D-01-0.136D-01 0.147D+00 0.594D-01-0.247D+00-0.290D+00
 Coeff:      0.276D+00 0.113D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=4.71D-08 MaxDP=5.55D-06 DE=-2.55D-11 OVMax= 2.01D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.61D+00  2.36D+00  2.72D+00  1.55D+00
                    CP:  1.66D+00  2.21D+00  1.52D+00  2.20D+00  1.97D+00
                    CP:  1.85D+00  1.56D+00
 E= -2747.02845635740     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 1.28D-08 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.02845635741     IErMin=20 ErrMin= 1.28D-08
 ErrMax= 1.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-13 BMatP= 8.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-04 0.800D-04-0.219D-03-0.119D-03 0.415D-03 0.494D-03
 Coeff-Com: -0.101D-02-0.116D-02-0.339D-02 0.523D-02 0.595D-02-0.178D-02
 Coeff-Com: -0.209D-01-0.495D-02 0.706D-01 0.133D-01-0.157D+00-0.244D+00
 Coeff-Com:  0.187D+00 0.115D+01
 Coeff:      0.366D-04 0.800D-04-0.219D-03-0.119D-03 0.415D-03 0.494D-03
 Coeff:     -0.101D-02-0.116D-02-0.339D-02 0.523D-02 0.595D-02-0.178D-02
 Coeff:     -0.209D-01-0.495D-02 0.706D-01 0.133D-01-0.157D+00-0.244D+00
 Coeff:      0.187D+00 0.115D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=5.09D-06 DE= 1.73D-11 OVMax= 8.51D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  9.23D-09    CP:  1.00D+00  1.61D+00  2.36D+00  2.72D+00  1.54D+00
                    CP:  1.65D+00  2.21D+00  1.53D+00  2.30D+00  2.12D+00
                    CP:  2.10D+00  2.09D+00  1.34D+00
 E= -2747.02845635741     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.02845635741     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 4.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-04 0.504D-04-0.992D-04-0.274D-03-0.131D-03 0.107D-02
 Coeff-Com:  0.672D-03-0.296D-02-0.150D-02 0.526D-02 0.115D-01-0.899D-02
 Coeff-Com: -0.441D-01 0.227D-01 0.105D+00 0.312D-01-0.228D+00-0.457D+00
 Coeff-Com:  0.417D+00 0.115D+01
 Coeff:      0.342D-04 0.504D-04-0.992D-04-0.274D-03-0.131D-03 0.107D-02
 Coeff:      0.672D-03-0.296D-02-0.150D-02 0.526D-02 0.115D-01-0.899D-02
 Coeff:     -0.441D-01 0.227D-01 0.105D+00 0.312D-01-0.228D+00-0.457D+00
 Coeff:      0.417D+00 0.115D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=1.72D-06 DE=-1.46D-11 OVMax= 7.87D-07

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  4.62D-09    CP:  1.00D+00  1.61D+00  2.36D+00  2.73D+00  1.54D+00
                    CP:  1.65D+00  2.19D+00  1.52D+00  2.39D+00  2.21D+00
                    CP:  2.40D+00  2.51D+00  1.90D+00  1.90D+00
 E= -2747.02845635747     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 7.93D-09 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635747     IErMin=20 ErrMin= 7.93D-09
 ErrMax= 7.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 2.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03 0.174D-04-0.423D-03-0.431D-03 0.110D-02 0.562D-03
 Coeff-Com:  0.193D-02-0.469D-02-0.232D-02 0.508D-02 0.167D-01-0.724D-02
 Coeff-Com: -0.512D-01 0.160D-01 0.894D-01 0.132D+00-0.177D+00-0.655D+00
 Coeff-Com:  0.187D-01 0.162D+01
 Coeff:      0.158D-03 0.174D-04-0.423D-03-0.431D-03 0.110D-02 0.562D-03
 Coeff:      0.193D-02-0.469D-02-0.232D-02 0.508D-02 0.167D-01-0.724D-02
 Coeff:     -0.512D-01 0.160D-01 0.894D-01 0.132D+00-0.177D+00-0.655D+00
 Coeff:      0.187D-01 0.162D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=3.91D-08 MaxDP=8.78D-06 DE=-5.55D-11 OVMax= 1.04D-06

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  6.12D-09    CP:  1.00D+00  1.61D+00  2.36D+00  2.74D+00  1.52D+00
                    CP:  1.64D+00  2.18D+00  1.53D+00  2.52D+00  2.28D+00
                    CP:  2.67D+00  3.00D+00  2.29D+00  3.00D+00  1.91D+00
 E= -2747.02845635752     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 5.58D-09 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.02845635752     IErMin=20 ErrMin= 5.58D-09
 ErrMax= 5.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-14 BMatP= 1.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-03 0.498D-05-0.382D-03-0.672D-03 0.321D-03 0.574D-02
 Coeff-Com: -0.166D-02-0.877D-02-0.118D-01 0.220D-01 0.391D-01-0.491D-01
 Coeff-Com: -0.765D-01 0.559D-02 0.256D+00 0.251D+00-0.602D+00-0.845D+00
 Coeff-Com:  0.624D+00 0.139D+01
 Coeff:      0.115D-03 0.498D-05-0.382D-03-0.672D-03 0.321D-03 0.574D-02
 Coeff:     -0.166D-02-0.877D-02-0.118D-01 0.220D-01 0.391D-01-0.491D-01
 Coeff:     -0.765D-01 0.559D-02 0.256D+00 0.251D+00-0.602D+00-0.845D+00
 Coeff:      0.624D+00 0.139D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=7.22D-06 DE=-5.09D-11 OVMax= 1.01D-06

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  9.97D-09    CP:  1.00D+00  1.60D+00  2.36D+00  2.75D+00  1.51D+00
                    CP:  1.63D+00  2.15D+00  1.54D+00  2.64D+00  2.37D+00
                    CP:  2.99D+00  3.00D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.02845635735     Delta-E=        0.000000000171 Rises=F Damp=F
 DIIS: error= 2.88D-09 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.02845635752     IErMin=20 ErrMin= 2.88D-09
 ErrMax= 2.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 7.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-04-0.130D-03-0.619D-03 0.366D-03 0.182D-02 0.637D-03
 Coeff-Com: -0.315D-02-0.693D-02 0.391D-02 0.160D-01 0.159D-02-0.280D-01
 Coeff-Com: -0.420D-01 0.311D-01 0.137D+00 0.124D+00-0.291D+00-0.420D+00
 Coeff-Com:  0.398D+00 0.108D+01
 Coeff:      0.822D-04-0.130D-03-0.619D-03 0.366D-03 0.182D-02 0.637D-03
 Coeff:     -0.315D-02-0.693D-02 0.391D-02 0.160D-01 0.159D-02-0.280D-01
 Coeff:     -0.420D-01 0.311D-01 0.137D+00 0.124D+00-0.291D+00-0.420D+00
 Coeff:      0.398D+00 0.108D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=3.26D-06 DE= 1.71D-10 OVMax= 3.84D-07

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  7.39D-09    CP:  1.00D+00  1.60D+00  2.36D+00  2.75D+00  1.51D+00
                    CP:  1.64D+00  2.14D+00  1.54D+00  2.70D+00  2.39D+00
                    CP:  3.00D+00  3.00D+00  2.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.39D+00
 E= -2747.02845635744     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 1.43D-09 at cycle  38 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.02845635752     IErMin=20 ErrMin= 1.43D-09
 ErrMax= 1.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-15 BMatP= 2.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.21D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.23D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.31D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.33D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.44D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.461D-04 0.607D-03-0.651D-03-0.371D-02 0.384D-02 0.956D-02
 Coeff-Com: -0.242D-02-0.326D-01-0.433D-01 0.118D+00 0.127D+00-0.140D+00
 Coeff-Com: -0.308D+00 0.229D+00 0.104D+01
 Coeff:      0.461D-04 0.607D-03-0.651D-03-0.371D-02 0.384D-02 0.956D-02
 Coeff:     -0.242D-02-0.326D-01-0.433D-01 0.118D+00 0.127D+00-0.140D+00
 Coeff:     -0.308D+00 0.229D+00 0.104D+01
 Gap=     0.228 Goal=   None    Shift=    0.000
 Gap=     0.210 Goal=   None    Shift=    0.000
 RMSDP=5.55D-09 MaxDP=6.67D-07 DE=-9.28D-11 OVMax= 1.58D-07

 SCF Done:  E(UBHandHLYP) =  -2747.02845636     A.U. after   38 cycles
            NFock= 38  Conv=0.55D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7637 S= 0.5069
 <L.S>= 0.000000000000E+00
 KE= 2.738533983143D+03 PE=-9.664081747393D+03 EE= 2.600459408576D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7637,   after     0.7501
 Leave Link  502 at Thu Jul 22 11:08:55 2021, MaxMem=  4294967296 cpu:      4907.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14968199D+03


 **** Warning!!: The largest beta MO coefficient is  0.15484866D+03

 Leave Link  801 at Thu Jul 22 11:08:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 11:08:55 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 11:08:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 11:13:07 2021, MaxMem=  4294967296 cpu:      3980.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.70D+02 2.26D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 2.28D+01 7.19D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 9.09D-01 1.89D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 1.62D-02 2.45D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 1.92D-04 1.65D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-06 1.56D-04.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-08 1.31D-05.
     53 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-10 1.12D-06.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.95D-12 1.06D-07.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.97D-14 7.29D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.59D-16 1.42D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 5.28D-16 2.03D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.52D-15
 Solved reduced A of dimension   652 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      139.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 11:31:05 2021, MaxMem=  4294967296 cpu:     17235.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 11:31:05 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 11:31:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 11:34:34 2021, MaxMem=  4294967296 cpu:      3338.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.59834704D+00-1.95641830D+00-1.42078712D+00
 Polarizability= 1.82051468D+02 5.50194490D-01 1.21441137D+02
                -4.21255988D+00-5.79807174D-01 1.14322580D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.004537453    0.000851853    0.001591922
      2        6          -0.002828109   -0.021954861    0.003195331
      3        1          -0.003879855    0.007195704    0.002042931
      4        1           0.006688305   -0.000850641   -0.005838348
      5        1          -0.006759554   -0.005026169   -0.000429327
      6        6           0.016103226   -0.005785493   -0.001867750
      7        8           0.000411851    0.015990200    0.020214977
      8        8          -0.007857501    0.001159675   -0.009286114
      9        1          -0.011767982    0.001972127    0.000106904
     10        7          -0.048594427   -0.004856368    0.049190374
     11        1           0.012264927    0.002591068   -0.004837578
     12        1           0.013977838   -0.009638223   -0.022904929
     13        1           0.033070641    0.024820498   -0.012381617
     14        1          -0.032587734   -0.066707728   -0.024816797
     15        6           0.081617972    0.116601894    0.067050218
     16        1           0.009974088   -0.001757703    0.006254262
     17        1          -0.000544303   -0.010135693    0.011476202
     18        6          -0.034108487   -0.018780746   -0.059785763
     19        1           0.054060343   -0.019877370    0.019657329
     20        8           0.040920192    0.070916840   -0.051843144
     21        6          -0.056072530   -0.127761741    0.001323140
     22        7          -0.063403334    0.036583979   -0.032963594
     23        1           0.042895346    0.003889499   -0.007987950
     24        8          -0.033490074    0.024944716   -0.006316658
     25        1          -0.017794521    0.026922046   -0.010600357
     26        1           0.033707932    0.018380766    0.045810589
     27       29           0.023240944    0.021321218    0.029259860
     28       17          -0.053782647   -0.081009347   -0.005314111
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.127761741 RMS     0.035318273
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 11:34:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.096354892 RMS     0.018812625
 Search for a local minimum.
 Step number   3 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18813D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.732 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  1.20929.
 Iteration  1 RMS(Cart)=  0.14853775 RMS(Int)=  0.01389642
 Iteration  2 RMS(Cart)=  0.01831426 RMS(Int)=  0.00698024
 Iteration  3 RMS(Cart)=  0.00115596 RMS(Int)=  0.00693157
 Iteration  4 RMS(Cart)=  0.00005704 RMS(Int)=  0.00693151
 Iteration  5 RMS(Cart)=  0.00000333 RMS(Int)=  0.00693151
 Iteration  6 RMS(Cart)=  0.00000019 RMS(Int)=  0.00693151
 ITry= 1 IFail=0 DXMaxC= 8.01D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89097  -0.00271  -0.00652   0.00000  -0.00652   2.88446
    R2        2.07628  -0.00828  -0.01866   0.00000  -0.01866   2.05762
    R3        2.07530  -0.00882  -0.01928   0.00000  -0.01928   2.05601
    R4        2.07915  -0.00814  -0.01667   0.00000  -0.01667   2.06248
    R5        2.87659   0.00167   0.00168   0.00000   0.00168   2.87826
    R6        2.76893   0.01164   0.00103   0.00000   0.00103   2.76995
    R7        2.08509  -0.00937  -0.01535   0.00000  -0.01535   2.06973
    R8        2.30818   0.00255   0.00069   0.00000   0.00069   2.30887
    R9        2.49856  -0.02088  -0.04812   0.00000  -0.04812   2.45044
   R10        3.89452   0.00069  -0.05753   0.00000  -0.05753   3.83699
   R11        1.81367  -0.00423  -0.00867   0.00000  -0.00867   1.80499
   R12        1.95112  -0.00658  -0.00879   0.00000  -0.00879   1.94234
   R13        2.00699  -0.02883  -0.07384   0.00000  -0.07384   1.93315
   R14        2.50720  -0.07600  -0.21034   0.00000  -0.21034   2.29686
   R15        2.87392   0.04490   0.09078   0.00000   0.09078   2.96470
   R16        2.55661  -0.03048  -0.25162   0.00000  -0.25213   2.30449
   R17        2.98449  -0.02654  -0.08109   0.00000  -0.08141   2.90308
   R18        3.24007  -0.01264   0.07868   0.00000   0.07453   3.31460
   R19        2.07295  -0.00905  -0.02114   0.00000  -0.02114   2.05181
   R20        2.07096  -0.01079  -0.02287   0.00000  -0.02287   2.04809
   R21        2.07876  -0.00608  -0.01702   0.00000  -0.01702   2.06174
   R22        2.74062  -0.02712  -0.04618   0.00000  -0.03093   2.70969
   R23        2.77345  -0.00735   0.14139   0.00000   0.13175   2.90519
   R24        2.33426  -0.02843  -0.12171   0.00000  -0.12220   2.21206
   R25        3.48392   0.05115   0.16183   0.00000   0.16172   3.64564
   R26        2.57236  -0.04310  -0.10851   0.00000  -0.10851   2.46384
   R27        2.05783  -0.04236  -0.24795   0.00000  -0.24618   1.81165
   R28        3.94708   0.00995  -0.06872   0.00000  -0.06851   3.87857
   R29        1.94252  -0.05793  -0.18039   0.00000  -0.18039   1.76213
   R30        3.72565   0.09635   0.13360   0.00000   0.13360   3.85925
    A1        1.93219   0.00091   0.00498   0.00000   0.00496   1.93716
    A2        1.92091   0.00047   0.00044   0.00000   0.00044   1.92135
    A3        1.93730   0.00207   0.00425   0.00000   0.00424   1.94153
    A4        1.87520  -0.00155  -0.00446   0.00000  -0.00446   1.87074
    A5        1.91120  -0.00056  -0.00184   0.00000  -0.00187   1.90933
    A6        1.88540  -0.00152  -0.00385   0.00000  -0.00385   1.88155
    A7        1.96539   0.00020  -0.01110   0.00000  -0.01110   1.95429
    A8        1.91853   0.00192   0.00773   0.00000   0.00771   1.92624
    A9        1.87814   0.00112   0.00152   0.00000   0.00145   1.87960
   A10        1.91260  -0.00257  -0.00001   0.00000   0.00004   1.91264
   A11        1.88023  -0.00265  -0.00035   0.00000  -0.00037   1.87987
   A12        1.90763   0.00205   0.00241   0.00000   0.00238   1.91000
   A13        2.12459   0.02533   0.04413   0.00000   0.04413   2.16872
   A14        2.11729  -0.01582  -0.02582   0.00000  -0.02582   2.09147
   A15        2.04130  -0.00951  -0.01830   0.00000  -0.01830   2.02300
   A16        1.95987   0.05069   0.08847   0.00000   0.08847   2.04834
   A17        2.10783  -0.02019  -0.04813   0.00000  -0.04813   2.05970
   A18        1.99308  -0.02905  -0.29960   0.00000  -0.28226   1.71082
   A19        1.70442   0.03002   0.13771   0.00000   0.14704   1.85146
   A20        1.47231   0.01363   0.06164   0.00000   0.12286   1.59517
   A21        1.55445   0.01148   0.01405   0.00000   0.01245   1.56690
   A22        2.21089   0.00112   0.02502   0.00000   0.02466   2.23555
   A23        1.71179   0.00498   0.03499   0.00000   0.03313   1.74492
   A24        1.67593  -0.00639  -0.03551   0.00000  -0.03357   1.64236
   A25        1.55443  -0.00703   0.03437   0.00000   0.04070   1.59512
   A26        1.92875   0.01493   0.03010   0.00000   0.03187   1.96062
   A27        2.40802  -0.01341   0.00235   0.00000  -0.00314   2.40488
   A28        2.30252  -0.01140  -0.08303   0.00000  -0.08835   2.21417
   A29        1.91965  -0.00391  -0.03283   0.00000  -0.02925   1.89039
   A30        2.08882  -0.00796  -0.01464   0.00000  -0.01559   2.07323
   A31        2.06189  -0.01497  -0.03998   0.00000  -0.04020   2.02169
   A32        1.62846   0.05100   0.10130   0.00000   0.10248   1.73094
   A33        1.91346   0.00968   0.02610   0.00000   0.02483   1.93828
   A34        1.84489  -0.01918  -0.03644   0.00000  -0.03646   1.80843
   A35        1.87525  -0.01572  -0.03029   0.00000  -0.02795   1.84730
   A36        2.05689  -0.00100  -0.00530   0.00000   0.00260   2.05948
   A37        2.28997  -0.01658  -0.00975   0.00000  -0.01226   2.27771
   A38        1.90931   0.02468   0.05456   0.00000   0.05418   1.96350
   A39        2.28791  -0.03257  -0.10140   0.00000  -0.10227   2.18564
   A40        1.95482   0.01477   0.05654   0.00000   0.06031   2.01513
   A41        2.04765   0.00848   0.01669   0.00000   0.02413   2.07178
   A42        1.79478   0.00732   0.03055   0.00000   0.02842   1.82320
   A43        2.40892  -0.00219  -0.10167   0.00000  -0.10189   2.30703
   A44        2.35136  -0.01493  -0.05491   0.00000  -0.06061   2.29076
   A45        2.14899  -0.02255  -0.05142   0.00000  -0.05142   2.09757
   A46        1.62933   0.00784   0.02964   0.00000   0.02951   1.65884
   A47        1.58707   0.00633  -0.00296   0.00000  -0.00407   1.58300
   A48        1.45441  -0.01025  -0.02725   0.00000  -0.02726   1.42715
   A49        1.76610   0.01553   0.05307   0.00000   0.05456   1.82066
   A50        1.48861   0.02459   0.06495   0.00000   0.06573   1.55435
   A51        3.08375  -0.00240   0.00240   0.00000   0.00225   3.08600
   A52        3.06222   0.03000   0.05936   0.00000   0.06046   3.12268
    D1       -1.03497  -0.00032   0.00025   0.00000   0.00023  -1.03474
    D2        3.11037   0.00147   0.00234   0.00000   0.00236   3.11273
    D3        1.03451  -0.00274  -0.00575   0.00000  -0.00577   1.02874
    D4       -3.10545   0.00075   0.00240   0.00000   0.00238  -3.10307
    D5        1.03989   0.00253   0.00448   0.00000   0.00451   1.04440
    D6       -1.03598  -0.00168  -0.00361   0.00000  -0.00362  -1.03959
    D7        1.09138   0.00101   0.00420   0.00000   0.00420   1.09557
    D8       -1.04647   0.00279   0.00629   0.00000   0.00633  -1.04015
    D9       -3.12234  -0.00141  -0.00180   0.00000  -0.00180  -3.12414
   D10        3.11970   0.00217   0.01802   0.00000   0.01803   3.13774
   D11       -0.01899   0.00323   0.01417   0.00000   0.01415  -0.00484
   D12       -1.02231   0.00290   0.02027   0.00000   0.02031  -1.00200
   D13        2.12219   0.00397   0.01643   0.00000   0.01643   2.13861
   D14        1.05145   0.00238   0.02296   0.00000   0.02297   1.07442
   D15       -2.08724   0.00345   0.01912   0.00000   0.01909  -2.06816
   D16       -2.25600  -0.01079  -0.05347   0.00000  -0.03410  -2.29011
   D17       -0.73359   0.01427   0.09996   0.00000   0.08058  -0.65302
   D18        1.85842  -0.01059  -0.04471   0.00000  -0.02534   1.83308
   D19       -2.90236   0.01447   0.10872   0.00000   0.08934  -2.81302
   D20       -0.19832  -0.00707  -0.04570   0.00000  -0.02631  -0.22463
   D21        1.32409   0.01798   0.10773   0.00000   0.08837   1.41245
   D22        0.42302   0.00426   0.01751   0.00000   0.01747   0.44049
   D23       -2.72135   0.00322   0.02115   0.00000   0.02119  -2.70016
   D24       -0.00427   0.00014   0.00400   0.00000   0.00390  -0.00038
   D25        3.14009   0.00110   0.00013   0.00000   0.00023   3.14032
   D26        2.83036  -0.01089  -0.04163   0.00000  -0.04242   2.78794
   D27       -1.68539   0.00529   0.01214   0.00000   0.01293  -1.67246
   D28       -1.88371   0.00984   0.02496   0.00000   0.02410  -1.85961
   D29        0.52516  -0.00544  -0.00804   0.00000  -0.00803   0.51713
   D30        2.47647   0.00263   0.00833   0.00000   0.00715   2.48361
   D31        0.32771   0.01082   0.04756   0.00000   0.04834   0.37605
   D32        2.73659  -0.00446   0.01456   0.00000   0.01621   2.75280
   D33       -1.59529   0.00361   0.03093   0.00000   0.03139  -1.56391
   D34        2.68424  -0.00036  -0.01800   0.00000  -0.01824   2.66600
   D35       -1.19007  -0.01564  -0.05100   0.00000  -0.05037  -1.24045
   D36        0.76123  -0.00757  -0.03463   0.00000  -0.03519   0.72604
   D37       -0.17385   0.01122  -0.01224   0.00000  -0.01265  -0.18650
   D38        2.23503  -0.00406  -0.04524   0.00000  -0.04479   2.19024
   D39       -2.09686   0.00401  -0.02888   0.00000  -0.02961  -2.12646
   D40       -1.00835   0.01521   0.11242   0.00000   0.11550  -0.89285
   D41       -2.54657   0.00618   0.07154   0.00000   0.06880  -2.47777
   D42        1.69204  -0.00286   0.02774   0.00000   0.02662   1.71866
   D43        1.60033  -0.01544  -0.02799   0.00000  -0.02839   1.57193
   D44       -2.12577   0.00790   0.02640   0.00000   0.02468  -2.10109
   D45       -3.07659   0.00115   0.00383   0.00000   0.00418  -3.07241
   D46       -0.51950   0.02450   0.05823   0.00000   0.05725  -0.46225
   D47       -1.18804  -0.00138   0.03425   0.00000   0.03433  -1.15372
   D48        1.36905   0.02197   0.08865   0.00000   0.08740   1.45645
   D49       -0.13563  -0.00967   0.00284   0.00000   0.00167  -0.13397
   D50        2.42146   0.01368   0.05723   0.00000   0.05474   2.47620
   D51        2.03435   0.00470  -0.00669   0.00000  -0.00795   2.02640
   D52       -1.48357   0.00223  -0.03644   0.00000  -0.04051  -1.52408
   D53        0.37090  -0.00262   0.01151   0.00000   0.01142   0.38232
   D54        3.13617  -0.00509  -0.01825   0.00000  -0.02114   3.11503
   D55       -2.48816   0.00688   0.01053   0.00000   0.01035  -2.47781
   D56        0.27711   0.00441  -0.01922   0.00000  -0.02222   0.25490
   D57       -0.13354   0.01722   0.04528   0.00000   0.04582  -0.08772
   D58       -2.80998   0.01676   0.06459   0.00000   0.05695  -2.75303
   D59       -2.94840   0.01502   0.00927   0.00000   0.00918  -2.93922
   D60        0.27256  -0.01498  -0.05009   0.00000  -0.05127   0.22128
   D61        1.73577   0.00600   0.00435   0.00000   0.00222   1.73799
   D62       -0.55194  -0.00553  -0.01198   0.00000  -0.01081  -0.56275
   D63        1.99363   0.02025   0.04123   0.00000   0.04006   2.03370
   D64       -0.25841   0.00249   0.03562   0.00000   0.03657  -0.22184
   D65       -2.03636  -0.01099  -0.01347   0.00000  -0.01129  -2.04765
   D66        0.48320   0.00395  -0.01831   0.00000  -0.02305   0.46014
   D67       -1.29475  -0.00953  -0.06740   0.00000  -0.07091  -1.36566
   D68        2.40572   0.00917   0.02909   0.00000   0.03171   2.43743
   D69        0.62777  -0.00430  -0.02001   0.00000  -0.01615   0.61162
         Item               Value     Threshold  Converged?
 Maximum Force            0.096355     0.000450     NO 
 RMS     Force            0.018813     0.000300     NO 
 Maximum Displacement     0.800548     0.001800     NO 
 RMS     Displacement     0.150207     0.001200     NO 
 Predicted change in Energy=-1.011289D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 11:34:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.199714    0.221627    2.789842
      2          6           0       -3.942579    0.685369    1.539660
      3          1           0       -2.747069   -0.756388    2.634316
      4          1           0       -3.893239    0.126108    3.622688
      5          1           0       -2.427443    0.936609    3.078955
      6          6           0       -3.020113    0.781836    0.331513
      7          8           0       -3.381069    1.126718   -0.783638
      8          8           0       -1.763115    0.488089    0.454588
      9          1           0       -1.448169    0.215659    1.314194
     10          7           0       -4.579046    1.984291    1.776871
     11          1           0       -4.711296   -0.061178    1.313104
     12          1           0       -5.514273    1.753376    1.418423
     13          1           0       -4.916323    1.962462    2.742407
     14          1           0       -5.724721    5.350826   -1.909570
     15          6           0       -6.294836    4.493164   -2.555087
     16          1           0       -8.043001    5.809962   -3.255634
     17          1           0       -6.428924    6.529710   -3.530960
     18          6           0       -6.987814    5.608581   -3.413528
     19          1           0       -7.368568    3.964587   -2.320907
     20          8           0       -4.621137    2.979275   -2.671396
     21          6           0       -5.094835    3.861807   -3.277194
     22          7           0       -6.672926    3.510759   -1.152057
     23          1           0       -7.592939    3.376681   -0.918229
     24          8           0       -4.943742    3.798400   -4.570665
     25          1           0       -6.962851    5.118747   -4.388095
     26          1           0       -5.688170    3.715896   -5.126127
     27         29           0       -5.025731    2.310979   -0.907467
     28         17           0       -6.206305    0.678957   -1.244288
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526388   0.000000
     3  H    1.088847   2.169373   0.000000
     4  H    1.087995   2.157363   1.751965   0.000000
     5  H    1.091417   2.174440   1.779355   1.760998   0.000000
     6  C    2.527741   1.523112   2.782731   3.467588   2.814899
     7  O    3.690778   2.430596   3.953537   4.547445   3.983111
     8  O    2.754675   2.442615   2.695942   3.834752   2.744050
     9  H    2.290302   2.548244   2.091588   3.363857   2.143159
    10  N    2.456756   1.465796   3.406269   2.707437   2.724418
    11  H    2.132044   1.095256   2.467206   2.457331   3.054471
    12  H    3.095840   1.904089   3.928705   3.183478   3.599026
    13  H    2.445303   2.006426   3.479869   2.278990   2.712962
    14  H    7.400595   6.069572   8.173822   7.826742   7.432545
    15  C    7.509598   6.066247   8.189892   7.937490   7.703780
    16  H    9.551686   8.128331  10.288604   9.840633   9.767860
    17  H    9.495907   8.127079  10.230049   9.930282   9.538637
    18  C    9.047142   7.618763   9.750547   9.441518   9.207424
    19  H    7.583459   6.115116   8.258334   7.882776   7.920977
    20  O    6.280939   4.843082   6.754102   6.948806   6.484699
    21  C    7.324706   5.883836   7.860386   7.937736   7.488150
    22  N    6.198399   4.762663   6.925136   6.479253   6.523177
    23  H    6.557788   5.158440   7.292824   6.698801   6.972358
    24  O    8.367317   6.930321   8.802455   9.039929   8.546244
    25  H    9.469201   7.994695  10.079895   9.925805   9.685919
    26  H    9.003605   7.527542   9.427400   9.625494   9.256357
    27  Cu   4.622750   3.131175   5.210112   5.155435   4.952934
    28  Cl   5.052023   3.588156   5.391669   5.416953   5.747749
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221800   0.000000
     8  O    1.296719   2.135141   0.000000
     9  H    1.938357   2.994501   0.955161   0.000000
    10  N    2.442383   2.954114   3.452032   3.625538   0.000000
    11  H    2.129389   2.752622   3.119378   3.274850   2.101550
    12  H    2.888961   3.129270   4.074446   4.348407   1.027840
    13  H    3.286625   3.935539   4.165407   4.137537   1.022981
    14  H    5.763074   4.960192   6.702967   7.419670   5.122107
    15  C    5.729766   4.791766   6.755387   7.533828   5.291903
    16  H    7.961098   7.055292   9.029123   9.781175   7.208388
    17  H    7.718597   6.784506   8.611362   9.388860   7.228828
    18  C    7.284604   6.325506   8.275219   9.062155   6.773322
    19  H    6.006188   5.129994   7.156152   7.894273   5.338051
    20  O    4.050861   2.921193   4.913866   5.795708   4.558382
    21  C    5.178171   4.078667   6.033948   6.904594   5.416150
    22  N    4.794897   4.081140   5.985322   6.651178   3.910634
    23  H    5.404240   4.777059   6.649469   7.261817   4.276198
    24  O    6.068883   4.890951   6.806446   7.725712   6.611748
    25  H    7.525202   6.462009   8.481263   9.325669   7.315336
    26  H    6.746337   5.557316   7.547793   8.467999   7.202777
    27  Cu   2.809956   2.030448   3.977787   4.703733   2.740789
    28  Cl   3.556058   2.897351   4.760730   5.422208   3.671412
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.987075   0.000000
    13  H    2.485973   1.467717   0.000000
    14  H    6.379846   4.905250   5.811661   0.000000
    15  C    6.181628   4.889223   6.030604   1.215445   0.000000
    16  H    8.151313   6.685595   7.781765   2.719765   2.298001
    17  H    8.357930   6.938757   7.905874   2.124753   2.262262
    18  C    7.724620   6.354659   7.448543   1.980841   1.568853
    19  H    6.039363   4.723394   5.971528   2.189313   1.219482
    20  O    5.012856   4.362012   5.516367   2.724432   2.259790
    21  C    6.050433   5.164323   6.314663   2.117623   1.536246
    22  N    4.762745   3.322385   4.544197   2.204260   1.754013
    23  H    5.010148   3.523623   4.750215   2.893137   2.368736
    24  O    7.040533   6.354275   7.540056   3.178267   2.524026
    25  H    8.025259   6.865840   8.061914   2.780272   2.048784
    26  H    7.528895   6.834681   8.098401   3.608403   2.753623
    27  Cu   3.264495   2.441180   3.668107   3.276197   3.014499
    28  Cl   3.053376   2.953526   4.382371   4.743509   4.034129
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.788599   0.000000
    18  C    1.085774   1.083802   0.000000
    19  H    2.175773   2.987812   2.010352   0.000000
    20  O    4.479205   4.075847   3.614578   2.939738   0.000000
    21  C    3.533760   2.993643   2.579376   2.468788   1.170574
    22  N    3.404186   3.851335   3.100688   1.433906   2.607816
    23  H    3.403950   4.257098   3.402069   1.537361   3.473202
    24  O    3.921875   3.278233   2.965461   3.311920   2.093385
    25  H    1.710839   1.735101   1.091027   2.402074   3.606663
    26  H    3.664572   3.318257   2.864320   3.279459   2.776126
    27  Cu   5.182730   5.162302   4.583044   3.197048   1.929187
    28  Cl   5.809146   6.285677   5.442201   3.647646   3.137014
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.670171   0.000000
    23  H    3.469955   0.958685   0.000000
    24  O    1.303809   3.841835   4.531709   0.000000
    25  H    2.510674   3.625138   3.933418   2.419391   0.000000
    26  H    1.947278   4.099397   4.631373   0.932480   2.034084
    27  Cu   2.832922   2.052449   2.779639   3.954512   4.873476
    28  Cl   3.936827   2.871470   3.050702   4.731783   5.492506
                   26         27         28
    26  H    0.000000
    27  Cu   4.495521   0.000000
    28  Cl   4.955818   2.042228   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.17D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.503591   -0.537071   -0.573066
      2          6           0       -3.039759   -0.489392   -0.143203
      3          1           0       -5.132393    0.017445    0.121706
      4          1           0       -4.858478   -1.565552   -0.577205
      5          1           0       -4.633476   -0.135162   -1.579440
      6          6           0       -2.513382    0.938018   -0.070421
      7          8           0       -1.373308    1.234984    0.253367
      8          8           0       -3.295332    1.929695   -0.364720
      9          1           0       -4.193302    1.731564   -0.623036
     10          7           0       -2.211606   -1.272080   -1.065223
     11          1           0       -2.973656   -0.920479    0.861476
     12          1           0       -1.691983   -1.816021   -0.364813
     13          1           0       -2.769694   -2.089804   -1.322818
     14          1           0        2.786918   -0.468405   -1.842937
     15          6           0        3.005491   -0.490001   -0.647501
     16          1           0        4.979958   -1.660082   -0.762381
     17          1           0        4.900348   -0.249992   -1.859830
     18          6           0        4.535019   -0.685159   -0.936905
     19          1           0        2.994156   -1.451872    0.102040
     20          8           0        1.533711    1.097433    0.001013
     21          6           0        2.660176    0.963002   -0.287515
     22          7           0        1.613721   -1.493566   -0.283637
     23          1           0        1.759336   -2.367472    0.082645
     24          8           0        3.482463    1.820532    0.249518
     25          1           0        4.943868   -0.068935   -0.134751
     26          1           0        4.145397    1.529574    0.837210
     27         29           0        0.072300   -0.161445   -0.034598
     28         17           0       -0.106617   -0.782407    1.902691
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0544515      0.2786518      0.2619910
 Leave Link  202 at Thu Jul 22 11:34:34 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1557.9916714558 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 11:34:34 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.99D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.81D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   378   378   378   378   378 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 11:34:34 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 11:34:35 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999146   -0.040564    0.000237    0.007800 Ang=  -4.73 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7638 S= 0.5069
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.84206933015    
 Leave Link  401 at Thu Jul 22 11:34:37 2021, MaxMem=  4294967296 cpu:        37.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.05265489382    
 DIIS: error= 9.39D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.05265489382     IErMin= 1 ErrMin= 9.39D-03
 ErrMax= 9.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-01 BMatP= 3.96D-01
 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.39D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.428 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 GapD=    0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.02D-02 MaxDP=4.94D+00              OVMax= 4.92D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.21D-02    CP:  7.87D-01
 E= -2747.11395691268     Delta-E=       -0.061302018859 Rises=F Damp=F
 DIIS: error= 1.30D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.11395691268     IErMin= 2 ErrMin= 1.30D-03
 ErrMax= 1.30D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 3.96D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02
 Coeff-Com:  0.172D-01 0.983D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.170D-01 0.983D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=2.37D-03 MaxDP=2.07D-01 DE=-6.13D-02 OVMax= 1.80D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.79D-03    CP:  7.76D-01  1.07D+00
 E= -2747.11592716965     Delta-E=       -0.001970256970 Rises=F Damp=F
 DIIS: error= 1.31D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.11592716965     IErMin= 2 ErrMin= 1.30D-03
 ErrMax= 1.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.41D-02
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
 Coeff-Com: -0.224D-01 0.491D+00 0.531D+00
 Coeff-En:   0.000D+00 0.240D+00 0.760D+00
 Coeff:     -0.221D-01 0.488D+00 0.534D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.58D-03 MaxDP=3.09D-01 DE=-1.97D-03 OVMax= 7.80D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.41D-04    CP:  7.67D-01  1.06D+00  5.63D-01
 E= -2747.11814025519     Delta-E=       -0.002213085539 Rises=F Damp=F
 DIIS: error= 3.20D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.11814025519     IErMin= 4 ErrMin= 3.20D-04
 ErrMax= 3.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 1.25D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03
 Coeff-Com: -0.939D-02 0.895D-01 0.197D+00 0.723D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.936D-02 0.892D-01 0.196D+00 0.724D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.230 Goal=   None    Shift=    0.000
 RMSDP=4.75D-04 MaxDP=5.14D-02 DE=-2.21D-03 OVMax= 5.84D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.45D-04    CP:  7.66D-01  1.07D+00  6.39D-01  7.45D-01
 E= -2747.11830016728     Delta-E=       -0.000159912090 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.11830016728     IErMin= 5 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 6.38D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Coeff-Com: -0.138D-02-0.355D-01 0.909D-02 0.427D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.137D-02-0.354D-01 0.907D-02 0.426D+00 0.602D+00
 Gap=     0.238 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=3.26D-04 MaxDP=7.40D-02 DE=-1.60D-04 OVMax= 3.11D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.59D-04    CP:  7.64D-01  1.07D+00  6.39D-01  9.75D-01  1.01D+00
 E= -2747.11838560672     Delta-E=       -0.000085439448 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.11838560672     IErMin= 6 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-05 BMatP= 2.75D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.593D-03-0.329D-01-0.249D-01 0.141D+00 0.261D+00 0.655D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.592D-03-0.328D-01-0.249D-01 0.141D+00 0.261D+00 0.655D+00
 Gap=     0.238 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.60D-04 MaxDP=2.70D-02 DE=-8.54D-05 OVMax= 3.62D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.47D-05    CP:  7.64D-01  1.07D+00  6.66D-01  1.00D+00  1.26D+00
                    CP:  1.46D+00
 E= -2747.11843467504     Delta-E=       -0.000049068320 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.11843467504     IErMin= 7 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 5.17D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com:  0.622D-03 0.506D-02-0.134D-01-0.987D-01-0.205D+00 0.347D+00
 Coeff-Com:  0.965D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.621D-03 0.505D-02-0.134D-01-0.986D-01-0.205D+00 0.346D+00
 Coeff:      0.965D+00
 Gap=     0.238 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=3.16D-04 MaxDP=7.24D-02 DE=-4.91D-05 OVMax= 5.13D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.25D-05    CP:  7.62D-01  1.07D+00  6.78D-01  1.11D+00  1.57D+00
                    CP:  2.45D+00  2.11D+00
 E= -2747.11850299419     Delta-E=       -0.000068319148 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.11850299419     IErMin= 8 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 3.91D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.486D-03 0.354D-01 0.184D-01-0.150D+00-0.378D+00-0.395D+00
 Coeff-Com:  0.755D-01 0.179D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.485D-03 0.354D-01 0.184D-01-0.150D+00-0.377D+00-0.394D+00
 Coeff:      0.754D-01 0.179D+01
 Gap=     0.237 Goal=   None    Shift=    0.000
 Gap=     0.230 Goal=   None    Shift=    0.000
 RMSDP=6.26D-04 MaxDP=1.34D-01 DE=-6.83D-05 OVMax= 1.18D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.91D-04    CP:  7.59D-01  1.08D+00  7.24D-01  1.27D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00
 E= -2747.11862244896     Delta-E=       -0.000119454771 Rises=F Damp=F
 DIIS: error= 9.35D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.11862244896     IErMin= 9 ErrMin= 9.35D-05
 ErrMax= 9.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 2.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.688D-03 0.860D-02 0.159D-01 0.475D-01 0.258D-01-0.343D+00
 Coeff-Com: -0.988D+00 0.684D+00 0.155D+01
 Coeff:     -0.688D-03 0.860D-02 0.159D-01 0.475D-01 0.258D-01-0.343D+00
 Coeff:     -0.988D+00 0.684D+00 0.155D+01
 Gap=     0.237 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=8.07D-04 MaxDP=1.77D-01 DE=-1.19D-04 OVMax= 1.44D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.44D-04    CP:  7.55D-01  1.08D+00  7.83D-01  1.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00
 E= -2747.11872334240     Delta-E=       -0.000100893438 Rises=F Damp=F
 DIIS: error= 6.24D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.11872334240     IErMin=10 ErrMin= 6.24D-05
 ErrMax= 6.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-06 BMatP= 1.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.920D-04-0.146D-01-0.188D-02 0.100D+00 0.212D+00 0.342D-01
 Coeff-Com: -0.488D+00-0.629D+00 0.747D+00 0.104D+01
 Coeff:     -0.920D-04-0.146D-01-0.188D-02 0.100D+00 0.212D+00 0.342D-01
 Coeff:     -0.488D+00-0.629D+00 0.747D+00 0.104D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=4.92D-04 MaxDP=1.02D-01 DE=-1.01D-04 OVMax= 8.83D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.67D-04    CP:  7.53D-01  1.08D+00  8.23D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2747.11876116128     Delta-E=       -0.000037818874 Rises=F Damp=F
 DIIS: error= 4.83D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.11876116128     IErMin=11 ErrMin= 4.83D-05
 ErrMax= 4.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 7.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-03-0.111D-01-0.782D-02 0.157D-01 0.107D+00 0.136D+00
 Coeff-Com:  0.337D+00-0.668D+00-0.411D+00 0.445D+00 0.106D+01
 Coeff:      0.301D-03-0.111D-01-0.782D-02 0.157D-01 0.107D+00 0.136D+00
 Coeff:      0.337D+00-0.668D+00-0.411D+00 0.445D+00 0.106D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=2.72D-04 MaxDP=5.27D-02 DE=-3.78D-05 OVMax= 5.12D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.59D-05    CP:  7.52D-01  1.08D+00  8.51D-01  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.65D+00
 E= -2747.11877581566     Delta-E=       -0.000014654384 Rises=F Damp=F
 DIIS: error= 3.92D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.11877581566     IErMin=12 ErrMin= 3.92D-05
 ErrMax= 3.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 3.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-04 0.630D-02 0.189D-02-0.514D-01-0.591D-01-0.843D-01
 Coeff-Com:  0.304D+00 0.196D+00-0.326D+00-0.430D+00 0.696D-02 0.144D+01
 Coeff:      0.395D-04 0.630D-02 0.189D-02-0.514D-01-0.591D-01-0.843D-01
 Coeff:      0.304D+00 0.196D+00-0.326D+00-0.430D+00 0.696D-02 0.144D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=2.36D-02 DE=-1.47D-05 OVMax= 3.71D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.95D-05    CP:  7.51D-01  1.08D+00  8.72D-01  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.62D+00
 E= -2747.11878280281     Delta-E=       -0.000006987153 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.11878280281     IErMin=13 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-07 BMatP= 1.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-04 0.485D-02 0.225D-02-0.239D-01-0.423D-01-0.621D-01
 Coeff-Com:  0.330D-01 0.218D+00-0.252D-01-0.253D+00-0.268D+00 0.560D+00
 Coeff-Com:  0.857D+00
 Coeff:     -0.442D-04 0.485D-02 0.225D-02-0.239D-01-0.423D-01-0.621D-01
 Coeff:      0.330D-01 0.218D+00-0.252D-01-0.253D+00-0.268D+00 0.560D+00
 Coeff:      0.857D+00
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=6.04D-05 MaxDP=1.05D-02 DE=-6.99D-06 OVMax= 1.34D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.10D-06    CP:  7.51D-01  1.08D+00  8.78D-01  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.82D+00  1.40D+00
 E= -2747.11878485688     Delta-E=       -0.000002054069 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.11878485688     IErMin=14 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 7.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-04-0.120D-02-0.474D-03 0.149D-01 0.701D-02 0.342D-01
 Coeff-Com: -0.140D+00 0.470D-02 0.121D+00 0.106D+00-0.774D-01-0.547D+00
 Coeff-Com:  0.300D+00 0.118D+01
 Coeff:     -0.292D-04-0.120D-02-0.474D-03 0.149D-01 0.701D-02 0.342D-01
 Coeff:     -0.140D+00 0.470D-02 0.121D+00 0.106D+00-0.774D-01-0.547D+00
 Coeff:      0.300D+00 0.118D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=4.17D-05 MaxDP=8.02D-03 DE=-2.05D-06 OVMax= 1.11D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.49D-06    CP:  7.51D-01  1.08D+00  8.81D-01  1.69D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.97D+00  1.68D+00  2.17D+00
 E= -2747.11878656619     Delta-E=       -0.000001709310 Rises=F Damp=F
 DIIS: error= 2.21D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.11878656619     IErMin=15 ErrMin= 2.21D-05
 ErrMax= 2.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 5.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-04-0.349D-02-0.190D-02 0.214D-01 0.197D-01 0.774D-01
 Coeff-Com: -0.711D-01-0.112D+00 0.131D-01 0.167D+00 0.204D+00-0.586D+00
 Coeff-Com: -0.594D+00 0.418D+00 0.145D+01
 Coeff:      0.296D-04-0.349D-02-0.190D-02 0.214D-01 0.197D-01 0.774D-01
 Coeff:     -0.711D-01-0.112D+00 0.131D-01 0.167D+00 0.204D+00-0.586D+00
 Coeff:     -0.594D+00 0.418D+00 0.145D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=5.02D-03 DE=-1.71D-06 OVMax= 1.69D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.54D-06    CP:  7.51D-01  1.08D+00  8.82D-01  1.69D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  2.04D+00  1.91D+00  3.00D+00  2.54D+00
 E= -2747.11878815370     Delta-E=       -0.000001587513 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.11878815370     IErMin=16 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 3.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04 0.799D-03-0.802D-04-0.788D-02-0.162D-01 0.184D-03
 Coeff-Com:  0.743D-01 0.178D-01-0.108D+00-0.817D-01 0.105D+00 0.384D+00
 Coeff-Com: -0.348D+00-0.848D+00 0.259D+00 0.157D+01
 Coeff:      0.212D-04 0.799D-03-0.802D-04-0.788D-02-0.162D-01 0.184D-03
 Coeff:      0.743D-01 0.178D-01-0.108D+00-0.817D-01 0.105D+00 0.384D+00
 Coeff:     -0.348D+00-0.848D+00 0.259D+00 0.157D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=8.46D-03 DE=-1.59D-06 OVMax= 1.65D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.62D-05    CP:  7.50D-01  1.08D+00  8.83D-01  1.70D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  2.09D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00
 E= -2747.11878904246     Delta-E=       -0.000000888753 Rises=F Damp=F
 DIIS: error= 6.88D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.11878904246     IErMin=17 ErrMin= 6.88D-06
 ErrMax= 6.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 1.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.796D-05 0.194D-02 0.671D-03-0.116D-01-0.204D-01-0.255D-01
 Coeff-Com:  0.481D-01 0.678D-01-0.561D-01-0.108D+00-0.386D-01 0.447D+00
 Coeff-Com:  0.828D-01-0.577D+00-0.524D+00 0.704D+00 0.101D+01
 Coeff:     -0.796D-05 0.194D-02 0.671D-03-0.116D-01-0.204D-01-0.255D-01
 Coeff:      0.481D-01 0.678D-01-0.561D-01-0.108D+00-0.386D-01 0.447D+00
 Coeff:      0.828D-01-0.577D+00-0.524D+00 0.704D+00 0.101D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=2.59D-05 MaxDP=5.78D-03 DE=-8.89D-07 OVMax= 8.95D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.53D-06    CP:  7.50D-01  1.08D+00  8.82D-01  1.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  2.10D+00  2.16D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.65D+00
 E= -2747.11878925502     Delta-E=       -0.000000212563 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.11878925502     IErMin=18 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 7.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.935D-05 0.402D-03 0.190D-03-0.491D-03-0.419D-02-0.241D-02
 Coeff-Com: -0.162D-01 0.241D-01 0.128D-01-0.948D-02-0.430D-01 0.728D-02
 Coeff-Com:  0.116D+00 0.106D+00-0.192D+00-0.294D+00 0.224D+00 0.107D+01
 Coeff:     -0.935D-05 0.402D-03 0.190D-03-0.491D-03-0.419D-02-0.241D-02
 Coeff:     -0.162D-01 0.241D-01 0.128D-01-0.948D-02-0.430D-01 0.728D-02
 Coeff:      0.116D+00 0.106D+00-0.192D+00-0.294D+00 0.224D+00 0.107D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=2.13D-03 DE=-2.13D-07 OVMax= 3.20D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.73D-06    CP:  7.50D-01  1.08D+00  8.82D-01  1.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  2.13D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00  1.59D+00
 E= -2747.11878928007     Delta-E=       -0.000000025049 Rises=F Damp=F
 DIIS: error= 5.88D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.11878928007     IErMin=19 ErrMin= 5.88D-07
 ErrMax= 5.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.899D-06-0.151D-03-0.385D-04 0.121D-02 0.136D-02 0.281D-02
 Coeff-Com: -0.706D-02-0.360D-02 0.779D-02 0.980D-02-0.253D-02-0.559D-01
 Coeff-Com:  0.752D-02 0.895D-01 0.458D-01-0.133D+00-0.106D+00 0.138D+00
 Coeff-Com:  0.100D+01
 Coeff:     -0.899D-06-0.151D-03-0.385D-04 0.121D-02 0.136D-02 0.281D-02
 Coeff:     -0.706D-02-0.360D-02 0.779D-02 0.980D-02-0.253D-02-0.559D-01
 Coeff:      0.752D-02 0.895D-01 0.458D-01-0.133D+00-0.106D+00 0.138D+00
 Coeff:      0.100D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=2.49D-04 DE=-2.50D-08 OVMax= 5.53D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.69D-07    CP:  7.50D-01  1.08D+00  8.83D-01  1.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  2.14D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00  1.72D+00  1.27D+00
 E= -2747.11878928198     Delta-E=       -0.000000001906 Rises=F Damp=F
 DIIS: error= 4.05D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928198     IErMin=20 ErrMin= 4.05D-07
 ErrMax= 4.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-05-0.136D-03-0.366D-04 0.432D-03 0.166D-02 0.456D-03
 Coeff-Com:  0.228D-02-0.756D-02 0.348D-03 0.563D-02 0.746D-02-0.138D-01
 Coeff-Com: -0.219D-01-0.512D-02 0.429D-01 0.411D-01-0.585D-01-0.184D+00
 Coeff-Com:  0.170D+00 0.102D+01
 Coeff:      0.181D-05-0.136D-03-0.366D-04 0.432D-03 0.166D-02 0.456D-03
 Coeff:      0.228D-02-0.756D-02 0.348D-03 0.563D-02 0.746D-02-0.138D-01
 Coeff:     -0.219D-01-0.512D-02 0.429D-01 0.411D-01-0.585D-01-0.184D+00
 Coeff:      0.170D+00 0.102D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=4.29D-07 MaxDP=3.88D-05 DE=-1.91D-09 OVMax= 1.44D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.11878928304     Delta-E=       -0.000000001068 Rises=F Damp=F
 DIIS: error= 2.61D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928304     IErMin=20 ErrMin= 2.61D-07
 ErrMax= 2.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 5.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-04 0.118D-04-0.369D-03-0.924D-04-0.103D-02 0.310D-02
 Coeff-Com: -0.616D-03-0.276D-02-0.182D-02 0.243D-02 0.181D-01-0.650D-02
 Coeff-Com: -0.327D-01-0.109D-01 0.529D-01 0.278D-01-0.742D-01-0.336D+00
 Coeff-Com:  0.122D+00 0.124D+01
 Coeff:      0.291D-04 0.118D-04-0.369D-03-0.924D-04-0.103D-02 0.310D-02
 Coeff:     -0.616D-03-0.276D-02-0.182D-02 0.243D-02 0.181D-01-0.650D-02
 Coeff:     -0.327D-01-0.109D-01 0.529D-01 0.278D-01-0.742D-01-0.336D+00
 Coeff:      0.122D+00 0.124D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=2.05D-05 DE=-1.07D-09 OVMax= 1.33D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  1.00D+00
 E= -2747.11878928350     Delta-E=       -0.000000000458 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928350     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-11 BMatP= 1.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04-0.264D-04-0.203D-03 0.287D-03-0.471D-03 0.986D-03
 Coeff-Com: -0.779D-03-0.998D-03-0.587D-03 0.563D-02 0.378D-02-0.372D-02
 Coeff-Com: -0.116D-01-0.368D-02 0.215D-01 0.372D-01-0.162D+00-0.322D+00
 Coeff-Com:  0.450D+00 0.986D+00
 Coeff:     -0.149D-04-0.264D-04-0.203D-03 0.287D-03-0.471D-03 0.986D-03
 Coeff:     -0.779D-03-0.998D-03-0.587D-03 0.563D-02 0.378D-02-0.372D-02
 Coeff:     -0.116D-01-0.368D-02 0.215D-01 0.372D-01-0.162D+00-0.322D+00
 Coeff:      0.450D+00 0.986D+00
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=2.25D-07 MaxDP=1.68D-05 DE=-4.58D-10 OVMax= 9.00D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.00D+00  1.58D+00
 E= -2747.11878928359     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928359     IErMin=20 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 8.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-04-0.780D-04 0.225D-03-0.150D-02 0.103D-02 0.137D-02
 Coeff-Com:  0.234D-03-0.217D-02-0.581D-02 0.556D-02 0.123D-01-0.238D-03
 Coeff-Com: -0.240D-01-0.259D-02 0.458D-01 0.999D-01-0.138D+00-0.431D+00
 Coeff-Com:  0.196D+00 0.124D+01
 Coeff:      0.958D-04-0.780D-04 0.225D-03-0.150D-02 0.103D-02 0.137D-02
 Coeff:      0.234D-03-0.217D-02-0.581D-02 0.556D-02 0.123D-01-0.238D-03
 Coeff:     -0.240D-01-0.259D-02 0.458D-01 0.999D-01-0.138D+00-0.431D+00
 Coeff:      0.196D+00 0.124D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=3.25D-05 DE=-8.28D-11 OVMax= 9.13D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.00D+00  1.87D+00  2.00D+00
 E= -2747.11878928379     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 7.96D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928379     IErMin=20 ErrMin= 7.96D-08
 ErrMax= 7.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 3.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03-0.179D-03 0.207D-03-0.558D-03 0.371D-03 0.830D-03
 Coeff-Com: -0.228D-03-0.217D-02-0.312D-03 0.160D-02 0.236D-02-0.703D-03
 Coeff-Com: -0.447D-02-0.404D-02 0.586D-01 0.737D-01-0.144D+00-0.312D+00
 Coeff-Com: -0.631D-01 0.139D+01
 Coeff:      0.126D-03-0.179D-03 0.207D-03-0.558D-03 0.371D-03 0.830D-03
 Coeff:     -0.228D-03-0.217D-02-0.312D-03 0.160D-02 0.236D-02-0.703D-03
 Coeff:     -0.447D-02-0.404D-02 0.586D-01 0.737D-01-0.144D+00-0.312D+00
 Coeff:     -0.631D-01 0.139D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=2.24D-05 DE=-2.06D-10 OVMax= 7.93D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.20D-08    CP:  1.00D+00  2.23D+00  2.71D+00  1.39D+00
 E= -2747.11878928388     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 5.58D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928388     IErMin=20 ErrMin= 5.58D-08
 ErrMax= 5.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-12 BMatP= 1.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-05 0.354D-03-0.250D-03-0.585D-03 0.100D-03 0.726D-03
 Coeff-Com:  0.178D-02-0.219D-02-0.374D-02 0.106D-02 0.723D-02-0.287D-03
 Coeff-Com: -0.167D-01-0.389D-01 0.429D-01 0.192D+00-0.195D-01-0.546D+00
 Coeff-Com: -0.334D+00 0.172D+01
 Coeff:     -0.593D-05 0.354D-03-0.250D-03-0.585D-03 0.100D-03 0.726D-03
 Coeff:      0.178D-02-0.219D-02-0.374D-02 0.106D-02 0.723D-02-0.287D-03
 Coeff:     -0.167D-01-0.389D-01 0.429D-01 0.192D+00-0.195D-01-0.546D+00
 Coeff:     -0.334D+00 0.172D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=4.40D-05 DE=-9.28D-11 OVMax= 8.30D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.33D-08    CP:  1.00D+00  2.67D+00  3.00D+00  1.33D+00  2.11D+00
 E= -2747.11878928395     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928395     IErMin=20 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 9.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03 0.106D-04-0.351D-03-0.333D-03 0.330D-03 0.234D-02
 Coeff-Com: -0.828D-03-0.360D-02-0.891D-03 0.569D-02 0.210D-02-0.109D-01
 Coeff-Com: -0.471D-01 0.170D-01 0.155D+00 0.581D-01-0.260D+00-0.595D+00
 Coeff-Com:  0.594D+00 0.108D+01
 Coeff:      0.136D-03 0.106D-04-0.351D-03-0.333D-03 0.330D-03 0.234D-02
 Coeff:     -0.828D-03-0.360D-02-0.891D-03 0.569D-02 0.210D-02-0.109D-01
 Coeff:     -0.471D-01 0.170D-01 0.155D+00 0.581D-01-0.260D+00-0.595D+00
 Coeff:      0.594D+00 0.108D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.30D-05 DE=-6.18D-11 OVMax= 5.91D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.87D-08    CP:  1.00D+00  2.97D+00  3.00D+00  1.37D+00  2.70D+00
                    CP:  1.83D+00
 E= -2747.11878928395     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 2.23D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928395     IErMin=20 ErrMin= 2.23D-08
 ErrMax= 2.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 4.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.860D-04 0.746D-04-0.207D-03-0.483D-04-0.327D-03 0.217D-03
 Coeff-Com:  0.434D-03 0.322D-03-0.107D-02 0.766D-04 0.400D-02 0.800D-02
 Coeff-Com: -0.136D-01-0.629D-01 0.302D-01 0.247D+00-0.119D-01-0.838D+00
 Coeff-Com:  0.156D+00 0.148D+01
 Coeff:      0.860D-04 0.746D-04-0.207D-03-0.483D-04-0.327D-03 0.217D-03
 Coeff:      0.434D-03 0.322D-03-0.107D-02 0.766D-04 0.400D-02 0.800D-02
 Coeff:     -0.136D-01-0.629D-01 0.302D-01 0.247D+00-0.119D-01-0.838D+00
 Coeff:      0.156D+00 0.148D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.05D-05 DE=-7.28D-12 OVMax= 5.70D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.78D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.54D+00  3.00D+00
                    CP:  2.57D+00  1.93D+00
 E= -2747.11878928390     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 1.00D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.11878928395     IErMin=20 ErrMin= 1.00D-08
 ErrMax= 1.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-13 BMatP= 1.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.537D-04 0.269D-04-0.498D-04-0.484D-03 0.205D-03 0.878D-03
 Coeff-Com:  0.136D-03-0.181D-02-0.363D-03 0.515D-02 0.146D-01-0.148D-01
 Coeff-Com: -0.562D-01 0.251D-02 0.126D+00 0.162D+00-0.365D+00-0.254D+00
 Coeff-Com:  0.372D+00 0.101D+01
 Coeff:      0.537D-04 0.269D-04-0.498D-04-0.484D-03 0.205D-03 0.878D-03
 Coeff:      0.136D-03-0.181D-02-0.363D-03 0.515D-02 0.146D-01-0.148D-01
 Coeff:     -0.562D-01 0.251D-02 0.126D+00 0.162D+00-0.365D+00-0.254D+00
 Coeff:      0.372D+00 0.101D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=3.53D-08 MaxDP=3.31D-06 DE= 5.09D-11 OVMax= 1.55D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.59D+00  3.00D+00
                    CP:  2.69D+00  2.31D+00  1.29D+00
 E= -2747.11878928398     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 5.19D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928398     IErMin=20 ErrMin= 5.19D-09
 ErrMax= 5.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 4.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-04-0.162D-05-0.206D-03 0.333D-04 0.457D-03 0.259D-03
 Coeff-Com: -0.894D-03-0.759D-03 0.123D-02 0.764D-02-0.235D-02-0.191D-01
 Coeff-Com: -0.458D-02 0.178D-01 0.676D-01-0.696D-02-0.122D+00-0.129D+00
 Coeff-Com:  0.280D+00 0.911D+00
 Coeff:      0.340D-04-0.162D-05-0.206D-03 0.333D-04 0.457D-03 0.259D-03
 Coeff:     -0.894D-03-0.759D-03 0.123D-02 0.764D-02-0.235D-02-0.191D-01
 Coeff:     -0.458D-02 0.178D-01 0.676D-01-0.696D-02-0.122D+00-0.129D+00
 Coeff:      0.280D+00 0.911D+00
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=3.53D-06 DE=-7.73D-11 OVMax= 6.03D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  7.03D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.60D+00  3.00D+00
                    CP:  2.74D+00  2.41D+00  1.38D+00  1.55D+00
 E= -2747.11878928395     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.31D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.11878928398     IErMin=20 ErrMin= 3.31D-09
 ErrMax= 3.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-14 BMatP= 1.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-04-0.626D-04-0.146D-03 0.397D-05 0.365D-03 0.128D-03
 Coeff-Com: -0.526D-03-0.107D-02 0.189D-02 0.530D-02-0.211D-02-0.772D-02
 Coeff-Com: -0.105D-01-0.351D-02 0.529D-01 0.117D-01-0.708D-01-0.201D+00
 Coeff-Com:  0.264D+00 0.962D+00
 Coeff:      0.319D-04-0.626D-04-0.146D-03 0.397D-05 0.365D-03 0.128D-03
 Coeff:     -0.526D-03-0.107D-02 0.189D-02 0.530D-02-0.211D-02-0.772D-02
 Coeff:     -0.105D-01-0.351D-02 0.529D-01 0.117D-01-0.708D-01-0.201D+00
 Coeff:      0.264D+00 0.962D+00
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=2.22D-06 DE= 3.18D-11 OVMax= 2.69D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.86D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.60D+00  3.00D+00
                    CP:  2.75D+00  2.39D+00  1.43D+00  1.81D+00  1.39D+00
 E= -2747.11878928386     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 2.33D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.11878928398     IErMin=20 ErrMin= 2.33D-09
 ErrMax= 2.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-14 BMatP= 4.88D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-04-0.223D-04 0.336D-04 0.100D-03 0.200D-04-0.103D-03
 Coeff-Com: -0.328D-03-0.878D-06 0.219D-02-0.537D-03-0.327D-02 0.117D-02
 Coeff-Com: -0.552D-02-0.493D-02 0.290D-01 0.295D-01-0.140D+00-0.166D+00
 Coeff-Com:  0.314D+00 0.944D+00
 Coeff:     -0.350D-04-0.223D-04 0.336D-04 0.100D-03 0.200D-04-0.103D-03
 Coeff:     -0.328D-03-0.878D-06 0.219D-02-0.537D-03-0.327D-02 0.117D-02
 Coeff:     -0.552D-02-0.493D-02 0.290D-01 0.295D-01-0.140D+00-0.166D+00
 Coeff:      0.314D+00 0.944D+00
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=9.54D-09 MaxDP=2.17D-06 DE= 8.55D-11 OVMax= 1.93D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  3.05D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.57D+00  3.00D+00
                    CP:  2.76D+00  2.36D+00  1.48D+00  1.98D+00  1.67D+00
                    CP:  1.86D+00
 E= -2747.11878928395     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 1.97D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.11878928398     IErMin=20 ErrMin= 1.97D-09
 ErrMax= 1.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 2.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-04-0.375D-04-0.859D-06 0.916D-04 0.119D-03-0.173D-04
 Coeff-Com: -0.772D-03-0.388D-03 0.200D-04 0.147D-02 0.808D-02-0.621D-02
 Coeff-Com: -0.359D-01 0.172D-01 0.703D-01-0.705D-02-0.214D+00-0.168D+00
 Coeff-Com:  0.457D+00 0.879D+00
 Coeff:     -0.125D-04-0.375D-04-0.859D-06 0.916D-04 0.119D-03-0.173D-04
 Coeff:     -0.772D-03-0.388D-03 0.200D-04 0.147D-02 0.808D-02-0.621D-02
 Coeff:     -0.359D-01 0.172D-01 0.703D-01-0.705D-02-0.214D+00-0.168D+00
 Coeff:      0.457D+00 0.879D+00
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=6.07D-09 MaxDP=1.26D-06 DE=-8.37D-11 OVMax= 1.18D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.19D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.56D+00  3.00D+00
                    CP:  2.78D+00  2.33D+00  1.51D+00  2.05D+00  1.72D+00
                    CP:  2.49D+00  1.39D+00
 E= -2747.11878928404     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.86D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.11878928404     IErMin=20 ErrMin= 1.86D-09
 ErrMax= 1.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-15 BMatP= 1.10D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.63D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.85D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.99D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.99D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.36D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.405D-05-0.344D-03 0.511D-03 0.527D-03-0.129D-02 0.150D-02
 Coeff-Com:  0.244D-02-0.616D-02-0.843D-02 0.479D-01 0.129D-01-0.157D+00
 Coeff-Com: -0.250D+00 0.192D+00 0.117D+01
 Coeff:      0.405D-05-0.344D-03 0.511D-03 0.527D-03-0.129D-02 0.150D-02
 Coeff:      0.244D-02-0.616D-02-0.843D-02 0.479D-01 0.129D-01-0.157D+00
 Coeff:     -0.250D+00 0.192D+00 0.117D+01
 Gap=     0.236 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=4.22D-09 MaxDP=7.74D-07 DE=-9.46D-11 OVMax= 1.13D-07

 SCF Done:  E(UBHandHLYP) =  -2747.11878928     A.U. after   33 cycles
            NFock= 33  Conv=0.42D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7657 S= 0.5078
 <L.S>= 0.000000000000E+00
 KE= 2.739464038973D+03 PE=-9.624223905756D+03 EE= 2.579649406042D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7657,   after     0.7501
 Leave Link  502 at Thu Jul 22 11:38:57 2021, MaxMem=  4294967296 cpu:      4156.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13939610D+03


 **** Warning!!: The largest beta MO coefficient is  0.14469828D+03

 Leave Link  801 at Thu Jul 22 11:38:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 11:38:58 2021, MaxMem=  4294967296 cpu:         7.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 11:38:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 11:43:05 2021, MaxMem=  4294967296 cpu:      3902.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.59D+02 2.23D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.72D+01 4.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 6.71D-01 1.64D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D-02 1.39D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D-04 1.99D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.30D-06 2.13D-04.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.26D-08 1.21D-05.
     49 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.65D-10 8.29D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D-12 6.01D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.50D-14 7.33D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.36D-16 1.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   645 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      134.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 12:00:20 2021, MaxMem=  4294967296 cpu:     16556.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 12:00:21 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 12:00:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 12:03:45 2021, MaxMem=  4294967296 cpu:      3262.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.45614811D+00-1.51767062D+00-1.91682076D+00
 Polarizability= 1.77707109D+02 9.63078734D-01 1.14277579D+02
                -5.34379734D+00-5.65765097D-01 1.10819901D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002712655   -0.000431175   -0.001901877
      2        6           0.014066242   -0.014322022    0.017156890
      3        1          -0.001125262    0.000284015    0.002348026
      4        1           0.001579498   -0.000485156   -0.001773987
      5        1          -0.002292774   -0.000986968    0.001096554
      6        6           0.003024143   -0.000170406   -0.001826329
      7        8          -0.010059993    0.021427746    0.013712116
      8        8           0.011680015   -0.004279712   -0.005560363
      9        1          -0.005459820   -0.000556238    0.003028048
     10        7          -0.046366018   -0.020510373   -0.004420211
     11        1           0.007847393    0.000611431   -0.005837846
     12        1           0.004691140    0.018806038   -0.009668110
     13        1           0.020885347    0.011564895    0.001413923
     14        1          -0.028603613   -0.051452516   -0.015468243
     15        6           0.054298952    0.122348077    0.043010179
     16        1           0.003976081    0.000678542    0.010953634
     17        1           0.001822659   -0.002347230    0.011432232
     18        6          -0.020466715   -0.024667010   -0.045467971
     19        1           0.032009547   -0.019493057    0.016596624
     20        8           0.085392010   -0.021824046    0.031664114
     21        6          -0.103325423   -0.045432869   -0.025020381
     22        7           0.057670462    0.030314077   -0.033691053
     23        1          -0.060562011   -0.007041065    0.011364779
     24        8           0.039169147    0.029348574   -0.005453231
     25        1          -0.009070478    0.013417168   -0.005165661
     26        1          -0.026387300    0.007042331   -0.013512676
     27       29           0.007617513    0.006960000    0.008534965
     28       17          -0.034723397   -0.048803051    0.002455854
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.122348077 RMS     0.029427718
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 12:03:45 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.076056584 RMS     0.014191201
 Search for a local minimum.
 Step number   4 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14191D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.03588  -0.01466  -0.01195  -0.00636  -0.00482
     Eigenvalues ---   -0.00268  -0.00140   0.00013   0.00170   0.00292
     Eigenvalues ---    0.00372   0.00500   0.00559   0.01403   0.01511
     Eigenvalues ---    0.02404   0.03021   0.03174   0.03240   0.03862
     Eigenvalues ---    0.04038   0.04089   0.04630   0.04750   0.04929
     Eigenvalues ---    0.04982   0.05041   0.05184   0.05834   0.06080
     Eigenvalues ---    0.06409   0.06912   0.07145   0.07485   0.10311
     Eigenvalues ---    0.10909   0.11304   0.12505   0.13209   0.13414
     Eigenvalues ---    0.13686   0.13868   0.14242   0.14906   0.15541
     Eigenvalues ---    0.15945   0.16724   0.17603   0.17789   0.17902
     Eigenvalues ---    0.18998   0.21357   0.21930   0.22219   0.23721
     Eigenvalues ---    0.25917   0.29489   0.31083   0.33594   0.33760
     Eigenvalues ---    0.34968   0.35488   0.36087   0.36230   0.36524
     Eigenvalues ---    0.37162   0.40334   0.41501   0.42304   0.43116
     Eigenvalues ---    0.44190   0.55552   0.56959   0.57900   0.58053
     Eigenvalues ---    0.67242   0.89720   1.10273
 Eigenvalue     1 is  -3.59D-02 should be greater than     0.000000 Eigenvector:
                          R22       R18       R23       R16       A41
   1                   -0.48245  -0.37549  -0.29998   0.24234   0.21971
                          D68       D66       D53       A27       A24
   1                    0.19496   0.19281  -0.17877  -0.15802   0.14511
 Eigenvalue     2 is  -1.47D-02 should be greater than     0.000000 Eigenvector:
                          D12       D27       D10       D13       D14
   1                   -0.31808   0.30715  -0.28798  -0.26804  -0.25939
                          D26       D11       D15       D16       D20
   1                    0.25767  -0.23795  -0.20936  -0.20926  -0.20910
 Eigenvalue     3 is  -1.19D-02 should be greater than     0.000000 Eigenvector:
                          D40       D55       D51       D41       D42
   1                   -0.38027   0.33575   0.33103  -0.32705  -0.28072
                          D53       D68       A44       R23       D69
   1                    0.27035  -0.26257  -0.18661  -0.17516  -0.13407
 Eigenvalue     4 is  -6.36D-03 should be greater than     0.000000 Eigenvector:
                          D62       D63       D67       D65       D69
   1                   -0.59662  -0.58794   0.22373   0.21237   0.20929
                          A49       D26       D42       D39       D37
   1                   -0.17421   0.12786   0.09599  -0.08712  -0.07399
 Eigenvalue     5 is  -4.82D-03 should be greater than     0.000000 Eigenvector:
                          D67       D66       D65       D56       D52
   1                   -0.43030  -0.32537  -0.28029   0.23116   0.21777
                          D62       D63       A43       D64       D49
   1                   -0.19817  -0.18530   0.18269  -0.17536  -0.17098
 Eigenvalue     6 is  -2.68D-03 should be greater than     0.000000 Eigenvector:
                          D69       A49       D62       D63       D65
   1                    0.43477  -0.32591   0.29536   0.28567   0.28006
                          D26       D67       D48       D47       D50
   1                    0.27273   0.19433  -0.16312  -0.15275  -0.14336
 Eigenvalue     7 is  -1.40D-03 should be greater than     0.000000 Eigenvector:
                          D37       D39       D28       D38       D30
   1                   -0.33096  -0.31052  -0.29820  -0.29584  -0.27777
                          D34       D29       D36       D31       D35
   1                   -0.27485  -0.26308  -0.25441  -0.24180  -0.23973
 RFO step:  Lambda=-1.02130720D-01 EMin=-3.58800975D-02
 Quintic linear search produced a step of  0.14397.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.557
 Iteration  1 RMS(Cart)=  0.14787536 RMS(Int)=  0.01060622
 Iteration  2 RMS(Cart)=  0.01622647 RMS(Int)=  0.00189619
 Iteration  3 RMS(Cart)=  0.00013857 RMS(Int)=  0.00189419
 Iteration  4 RMS(Cart)=  0.00000028 RMS(Int)=  0.00189419
 ITry= 1 IFail=0 DXMaxC= 5.75D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88446   0.00073  -0.00094  -0.00361  -0.00455   2.87991
    R2        2.05762  -0.00106  -0.00269   0.00021  -0.00247   2.05515
    R3        2.05601  -0.00232  -0.00278  -0.00098  -0.00376   2.05226
    R4        2.06248  -0.00198  -0.00240  -0.00149  -0.00389   2.05859
    R5        2.87826  -0.00212   0.00024  -0.00336  -0.00312   2.87515
    R6        2.76995   0.01571   0.00015   0.01403   0.01418   2.78413
    R7        2.06973  -0.00472  -0.00221  -0.00496  -0.00717   2.06257
    R8        2.30887   0.00085   0.00010  -0.00402  -0.00392   2.30494
    R9        2.45044   0.00689  -0.00693   0.01001   0.00308   2.45352
   R10        3.83699  -0.00496  -0.00828   0.00901   0.00072   3.83771
   R11        1.80499   0.00108  -0.00125   0.00215   0.00090   1.80589
   R12        1.94234  -0.00512  -0.00126  -0.00775  -0.00901   1.93333
   R13        1.93315  -0.00580  -0.01063  -0.00388  -0.01451   1.91864
   R14        2.29686  -0.05794  -0.03028  -0.10620  -0.13649   2.16037
   R15        2.96470   0.01676   0.01307  -0.00912   0.00395   2.96866
   R16        2.30449  -0.01061  -0.03630   0.11342   0.07276   2.37725
   R17        2.90308  -0.00268  -0.01172  -0.01211  -0.02371   2.87937
   R18        3.31460  -0.00712   0.01073  -0.17747  -0.16395   3.15065
   R19        2.05181  -0.00214  -0.00304   0.00028  -0.00276   2.04905
   R20        2.04809  -0.00229  -0.00329  -0.00222  -0.00551   2.04258
   R21        2.06174  -0.00162  -0.00245   0.00018  -0.00227   2.05947
   R22        2.70969  -0.01099  -0.00445  -0.28060  -0.28549   2.42420
   R23        2.90519   0.00408   0.01897  -0.14282  -0.12231   2.78288
   R24        2.21206   0.07606  -0.01759   0.03883   0.02129   2.23335
   R25        3.64564   0.02150   0.02328   0.04059   0.06385   3.70949
   R26        2.46384   0.01853  -0.01562   0.01269  -0.00293   2.46091
   R27        1.81165   0.04993  -0.03544   0.05574   0.02025   1.83191
   R28        3.87857   0.00644  -0.00986   0.03468   0.02433   3.90289
   R29        1.76213   0.02849  -0.02597   0.03106   0.00509   1.76722
   R30        3.85925   0.05867   0.01923   0.08937   0.10861   3.96786
    A1        1.93716   0.00253   0.00071   0.00170   0.00241   1.93957
    A2        1.92135  -0.00070   0.00006   0.00004   0.00010   1.92145
    A3        1.94153   0.00103   0.00061   0.00422   0.00482   1.94636
    A4        1.87074  -0.00165  -0.00064  -0.00648  -0.00712   1.86363
    A5        1.90933  -0.00059  -0.00027  -0.00113  -0.00142   1.90791
    A6        1.88155  -0.00082  -0.00055   0.00123   0.00067   1.88221
    A7        1.95429   0.00596  -0.00160   0.01607   0.01467   1.96896
    A8        1.92624   0.00880   0.00111   0.02520   0.02646   1.95270
    A9        1.87960  -0.00187   0.00021   0.00522   0.00549   1.88508
   A10        1.91264  -0.01252   0.00001  -0.03062  -0.03091   1.88173
   A11        1.87987  -0.00173  -0.00005  -0.00248  -0.00294   1.87692
   A12        1.91000   0.00130   0.00034  -0.01409  -0.01410   1.89591
   A13        2.16872  -0.01198   0.00635  -0.02859  -0.02226   2.14646
   A14        2.09147   0.00337  -0.00372   0.00939   0.00565   2.09712
   A15        2.02300   0.00861  -0.00263   0.01919   0.01653   2.03954
   A16        2.04834   0.01317   0.01274  -0.01975  -0.00702   2.04132
   A17        2.05970  -0.01102  -0.00693  -0.02165  -0.02858   2.03112
   A18        1.71082   0.02944  -0.04064   0.05326   0.01351   1.72434
   A19        1.85146   0.00737   0.02117   0.02127   0.04294   1.89440
   A20        1.59517   0.00854   0.01769   0.03365   0.05400   1.64917
   A21        1.56690   0.00761   0.00179   0.02884   0.03236   1.59925
   A22        2.23555  -0.00368   0.00355   0.04402   0.04529   2.28084
   A23        1.74492   0.00644   0.00477   0.00689   0.00822   1.75314
   A24        1.64236  -0.00529  -0.00483   0.04625   0.04719   1.68955
   A25        1.59512  -0.00638   0.00586  -0.02397  -0.01784   1.57728
   A26        1.96062   0.01055   0.00459   0.05050   0.05296   2.01358
   A27        2.40488  -0.00829  -0.00045  -0.09892  -0.10111   2.30377
   A28        2.21417  -0.00686  -0.01272  -0.06428  -0.07311   2.14106
   A29        1.89039  -0.00434  -0.00421   0.02441   0.01806   1.90845
   A30        2.07323  -0.00997  -0.00224  -0.02578  -0.02910   2.04414
   A31        2.02169  -0.01220  -0.00579  -0.03877  -0.04534   1.97635
   A32        1.73094   0.02848   0.01475   0.06530   0.08108   1.81202
   A33        1.93828   0.00919   0.00357   0.01726   0.01894   1.95722
   A34        1.80843  -0.00691  -0.00525  -0.00377  -0.00842   1.80001
   A35        1.84730  -0.00497  -0.00402   0.00128  -0.00131   1.84599
   A36        2.05948   0.02150   0.00037   0.02593   0.02423   2.08371
   A37        2.27771  -0.02761  -0.00177  -0.08240  -0.08350   2.19422
   A38        1.96350   0.01151   0.00780   0.03512   0.04292   2.00642
   A39        2.18564  -0.01891  -0.01472  -0.02489  -0.04173   2.14391
   A40        2.01513   0.01642   0.00868   0.02561   0.03440   2.04953
   A41        2.07178  -0.00678   0.00347   0.10497   0.10830   2.18008
   A42        1.82320   0.01965   0.00409   0.01291   0.01594   1.83914
   A43        2.30703   0.01460  -0.01467   0.02754   0.00821   2.31524
   A44        2.29076  -0.01146  -0.00873  -0.07052  -0.08327   2.20749
   A45        2.09757  -0.00880  -0.00740  -0.02482  -0.03222   2.06535
   A46        1.65884  -0.00025   0.00425  -0.03543  -0.03091   1.62793
   A47        1.58300   0.01063  -0.00059   0.02753   0.02754   1.61054
   A48        1.42715   0.00116  -0.00392   0.00346  -0.00078   1.42637
   A49        1.82066   0.01240   0.00786   0.07312   0.08052   1.90118
   A50        1.55435   0.01578   0.00946   0.04290   0.05181   1.60615
   A51        3.08600   0.00091   0.00032  -0.03197  -0.03169   3.05430
   A52        3.12268   0.02698   0.00870   0.06059   0.06853   3.19121
    D1       -1.03474  -0.00267   0.00003  -0.01483  -0.01471  -1.04945
    D2        3.11273   0.00299   0.00034  -0.00469  -0.00440   3.10833
    D3        1.02874  -0.00252  -0.00083  -0.00528  -0.00615   1.02258
    D4       -3.10307  -0.00175   0.00034  -0.00789  -0.00746  -3.11053
    D5        1.04440   0.00391   0.00065   0.00225   0.00285   1.04725
    D6       -1.03959  -0.00160  -0.00052   0.00166   0.00110  -1.03849
    D7        1.09557  -0.00093   0.00060  -0.01215  -0.01145   1.08412
    D8       -1.04015   0.00473   0.00091  -0.00200  -0.00114  -1.04129
    D9       -3.12414  -0.00078  -0.00026  -0.00260  -0.00289  -3.12703
   D10        3.13774   0.00224   0.00260   0.10090   0.10355  -3.04190
   D11       -0.00484   0.00255   0.00204   0.08890   0.09105   0.08622
   D12       -1.00200   0.00866   0.00292   0.12234   0.12510  -0.87690
   D13        2.13861   0.00896   0.00236   0.11033   0.11260   2.25121
   D14        1.07442   0.00217   0.00331   0.08677   0.09009   1.16450
   D15       -2.06816   0.00248   0.00275   0.07476   0.07759  -1.99057
   D16       -2.29011  -0.00705  -0.00491   0.04213   0.03798  -2.25212
   D17       -0.65302   0.01190   0.01160   0.09686   0.10758  -0.54544
   D18        1.83308  -0.01195  -0.00365   0.02574   0.02319   1.85627
   D19       -2.81302   0.00700   0.01286   0.08048   0.09278  -2.72023
   D20       -0.22463  -0.00326  -0.00379   0.05505   0.05188  -0.17276
   D21        1.41245   0.01570   0.01272   0.10978   0.12147   1.53392
   D22        0.44049   0.00548   0.00252   0.06265   0.06516   0.50565
   D23       -2.70016   0.00519   0.00305   0.07423   0.07728  -2.62288
   D24       -0.00038   0.00061   0.00056   0.01363   0.01428   0.01391
   D25        3.14032   0.00088   0.00003   0.00257   0.00251  -3.14036
   D26        2.78794  -0.00343  -0.00611  -0.09140  -0.09695   2.69100
   D27       -1.67246   0.01002   0.00186  -0.01661  -0.01531  -1.68778
   D28       -1.85961   0.01054   0.00347   0.00033   0.00413  -1.85548
   D29        0.51713  -0.00227  -0.00116  -0.05329  -0.05307   0.46406
   D30        2.48361   0.00416   0.00103  -0.02775  -0.02613   2.45748
   D31        0.37605   0.00698   0.00696   0.04483   0.04991   0.42597
   D32        2.75280  -0.00584   0.00233  -0.00879  -0.00729   2.74551
   D33       -1.56391   0.00059   0.00452   0.01676   0.01965  -1.54426
   D34        2.66600  -0.00039  -0.00263  -0.02290  -0.02503   2.64097
   D35       -1.24045  -0.01321  -0.00725  -0.07651  -0.08223  -1.32268
   D36        0.72604  -0.00678  -0.00507  -0.05097  -0.05529   0.67074
   D37       -0.18650   0.01018  -0.00182   0.09048   0.08800  -0.09851
   D38        2.19024  -0.00264  -0.00645   0.03687   0.03079   2.22103
   D39       -2.12646   0.00379  -0.00426   0.06241   0.05773  -2.06873
   D40       -0.89285   0.01581   0.01663   0.13846   0.15657  -0.73629
   D41       -2.47777   0.01127   0.00991   0.11905   0.12757  -2.35019
   D42        1.71866   0.00594   0.00383   0.10203   0.10466   1.82332
   D43        1.57193  -0.01448  -0.00409  -0.00802  -0.01310   1.55884
   D44       -2.10109   0.01026   0.00355   0.07587   0.07920  -2.02189
   D45       -3.07241  -0.00121   0.00060   0.03694   0.03860  -3.03381
   D46       -0.46225   0.02352   0.00824   0.12084   0.13090  -0.33135
   D47       -1.15372  -0.00526   0.00494   0.00473   0.00868  -1.14504
   D48        1.45645   0.01947   0.01258   0.08863   0.10097   1.55742
   D49       -0.13397  -0.01012   0.00024  -0.06571  -0.07162  -0.20559
   D50        2.47620   0.01461   0.00788   0.01819   0.02067   2.49687
   D51        2.02640   0.00124  -0.00114  -0.04977  -0.05634   1.97006
   D52       -1.52408   0.00151  -0.00583   0.01944   0.01570  -1.50838
   D53        0.38232  -0.00301   0.00164  -0.12917  -0.12955   0.25277
   D54        3.11503  -0.00274  -0.00304  -0.05996  -0.05752   3.05751
   D55       -2.47781   0.00560   0.00149  -0.02261  -0.02685  -2.50465
   D56        0.25490   0.00587  -0.00320   0.04660   0.04519   0.30009
   D57       -0.08772   0.01790   0.00660   0.06691   0.07455  -0.01318
   D58       -2.75303   0.00711   0.00820   0.00864   0.01247  -2.74056
   D59       -2.93922   0.01194   0.00132   0.01999   0.02156  -2.91766
   D60        0.22128  -0.01504  -0.00738  -0.04060  -0.04696   0.17432
   D61        1.73799  -0.00023   0.00032  -0.00650  -0.00499   1.73301
   D62       -0.56275  -0.00454  -0.00156   0.00459   0.00273  -0.56002
   D63        2.03370   0.01913   0.00577   0.09257   0.09865   2.13234
   D64       -0.22184  -0.00211   0.00526  -0.02133  -0.01609  -0.23793
   D65       -2.04765  -0.01217  -0.00163  -0.08854  -0.08984  -2.13749
   D66        0.46014   0.00675  -0.00332   0.11825   0.11971   0.57985
   D67       -1.36566  -0.00331  -0.01021   0.05105   0.04595  -1.31971
   D68        2.43743   0.00154   0.00457   0.12477   0.12241   2.55984
   D69        0.61162  -0.00852  -0.00232   0.05756   0.04866   0.66028
         Item               Value     Threshold  Converged?
 Maximum Force            0.076057     0.000450     NO 
 RMS     Force            0.014191     0.000300     NO 
 Maximum Displacement     0.574514     0.001800     NO 
 RMS     Displacement     0.155927     0.001200     NO 
 Predicted change in Energy=-6.540369D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 12:03:45 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.200705    0.416365    2.806244
      2          6           0       -3.955479    0.638673    1.501095
      3          1           0       -2.639576   -0.514886    2.780876
      4          1           0       -3.900359    0.338361    3.633174
      5          1           0       -2.521413    1.240629    3.020370
      6          6           0       -3.034413    0.714060    0.292457
      7          8           0       -3.430566    0.987595   -0.828242
      8          8           0       -1.761515    0.497057    0.427911
      9          1           0       -1.458813    0.282319    1.308537
     10          7           0       -4.757636    1.874010    1.534266
     11          1           0       -4.626601   -0.208863    1.350857
     12          1           0       -5.653917    1.486829    1.228574
     13          1           0       -5.062368    2.035536    2.489192
     14          1           0       -5.567559    5.237999   -1.912774
     15          6           0       -6.174061    4.473439   -2.508220
     16          1           0       -7.963061    5.792928   -3.013248
     17          1           0       -6.360292    6.526820   -3.359659
     18          6           0       -6.929321    5.610861   -3.285215
     19          1           0       -7.269652    3.913036   -2.247146
     20          8           0       -4.573974    2.853154   -2.737463
     21          6           0       -5.060376    3.781183   -3.284195
     22          7           0       -6.618675    3.522183   -1.213167
     23          1           0       -7.524289    3.424977   -0.881268
     24          8           0       -4.969951    3.827669   -4.582476
     25          1           0       -7.004903    5.225725   -4.301912
     26          1           0       -5.759708    3.875875   -5.080985
     27         29           0       -5.067660    2.182093   -0.960042
     28         17           0       -6.353105    0.537282   -1.185819
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523982   0.000000
     3  H    1.087537   2.167980   0.000000
     4  H    1.086008   2.153831   1.744711   0.000000
     5  H    1.089357   2.174188   1.775712   1.758154   0.000000
     6  C    2.536809   1.521463   2.803289   3.471512   2.825235
     7  O    3.686276   2.413109   3.988590   4.532819   3.962625
     8  O    2.781052   2.446478   2.707668   3.856624   2.801997
     9  H    2.301148   2.529310   2.048785   3.371679   2.231110
    10  N    2.483283   1.473300   3.427395   2.738349   2.758689
    11  H    2.131254   1.091464   2.467159   2.456797   3.052887
    12  H    3.106958   1.917897   3.937354   3.189992   3.617143
    13  H    2.487575   2.037833   3.529824   2.353585   2.714863
    14  H    7.149776   5.950387   7.981173   7.585746   7.042292
    15  C    7.317392   5.975127   8.083966   7.745019   7.372801
    16  H    9.244131   7.937654  10.084636   9.509615   9.313404
    17  H    9.237912   8.005019  10.056616   9.656501   9.131570
    18  C    8.831266   7.514996   9.629338   9.210754   8.848106
    19  H    7.370196   5.979507   8.144022   7.662154   7.578539
    20  O    6.209388   4.822016   6.748159   6.882075   6.321857
    21  C    7.202349   5.830538   7.816749   7.813364   7.255914
    22  N    6.122442   4.772259   6.934229   6.404138   6.317901
    23  H    6.429842   5.116205   7.265965   6.560508   6.709912
    24  O    8.328291   6.943248   8.860440   8.989784   8.395915
    25  H    9.387638   8.000933  10.108243   9.822938   9.465647
    26  H    8.984715   7.553708   9.530104   9.586854   9.113892
    27  Cu   4.559411   3.110673   5.211886   5.085231   4.818029
    28  Cl   5.088105   3.602554   5.534621   5.410936   5.733113
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219724   0.000000
     8  O    1.298348   2.145758   0.000000
     9  H    1.923885   2.991830   0.955637   0.000000
    10  N    2.420138   2.851015   3.478039   3.669695   0.000000
    11  H    2.122984   2.758712   3.091742   3.205921   2.095035
    12  H    2.887090   3.069694   4.095303   4.365333   1.023072
    13  H    3.268722   3.842698   4.184666   4.177718   1.015301
    14  H    5.634350   4.879435   6.514700   7.198431   4.884105
    15  C    5.642173   4.743437   6.625937   7.373377   5.010487
    16  H    7.811156   6.957656   8.851384   9.557712   6.805332
    17  H    7.628080   6.758282   8.476584   9.209252   6.940291
    18  C    7.207546   6.297030   8.163610   8.911923   6.473613
    19  H    5.883900   5.030911   7.011734   7.719510   4.976638
    20  O    4.015768   2.903931   4.845690   5.716951   4.386356
    21  C    5.128763   4.061049   5.953797   6.804887   5.191004
    22  N    4.795768   4.091007   5.952858   6.593927   3.705176
    23  H    5.374541   4.764683   6.595167   7.173670   3.986812
    24  O    6.099660   4.952777   6.818432   7.720209   6.424671
    25  H    7.564929   6.542477   8.498508   9.309861   7.095433
    26  H    6.804278   5.643836   7.599335   8.499255   6.983778
    27  Cu   2.803207   2.030831   3.961863   4.666837   2.532311
    28  Cl   3.637343   2.978569   4.867077   5.499173   3.425087
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.986380   0.000000
    13  H    2.554022   1.496718   0.000000
    14  H    6.419112   4.893547   5.467018   0.000000
    15  C    6.261874   4.811862   5.670393   1.143220   0.000000
    16  H    8.136269   6.470524   7.266970   2.693959   2.279610
    17  H    8.400243   6.852179   7.487676   2.093552   2.230696
    18  C    7.788767   6.245686   7.043596   1.969014   1.570945
    19  H    6.076298   4.536266   5.552477   2.182763   1.257987
    20  O    5.108139   4.331578   5.312715   2.711975   2.288701
    21  C    6.131260   5.097199   6.031524   2.064061   1.523697
    22  N    4.946037   3.321976   4.282484   2.130333   1.667253
    23  H    5.155946   3.421424   4.399045   2.860042   2.359948
    24  O    7.184423   6.302036   7.295805   3.077901   2.483836
    25  H    8.194197   6.811078   7.750473   2.788205   2.115080
    26  H    7.703092   6.747539   7.821810   3.453964   2.673555
    27  Cu   3.354320   2.370048   3.452350   3.239777   2.978463
    28  Cl   3.157891   2.686969   4.173304   4.821025   4.156216
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.796516   0.000000
    18  C    1.084312   1.080887   0.000000
    19  H    2.145163   2.982698   2.018916   0.000000
    20  O    4.494912   4.132055   3.667784   2.937761   0.000000
    21  C    3.542049   3.038750   2.615470   2.444127   1.181838
    22  N    3.194362   3.701626   2.958456   1.282829   2.636641
    23  H    3.216371   4.137479   3.303185   1.472638   3.532251
    24  O    3.909403   3.273185   2.949880   3.278670   2.123806
    25  H    1.703069   1.730957   1.089824   2.452612   3.739787
    26  H    3.578463   3.217324   2.757347   3.211223   2.818514
    27  Cu   5.063312   5.128909   4.541879   3.082461   1.962976
    28  Cl   5.792518   6.371828   5.520933   3.655432   3.306988
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.604714   0.000000
    23  H    3.460030   0.969403   0.000000
    24  O    1.302256   3.763490   4.515057   0.000000
    25  H    2.627477   3.548461   3.900417   2.484815   0.000000
    26  H    1.930411   3.977806   4.577628   0.935174   1.994883
    27  Cu   2.821140   2.065323   2.754267   3.979887   4.917794
    28  Cl   4.073969   2.996816   3.131007   4.927174   5.667131
                   26         27         28
    26  H    0.000000
    27  Cu   4.508880   0.000000
    28  Cl   5.164363   2.099702   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.52D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.392099   -0.456992   -0.899513
      2          6           0       -3.025471   -0.440530   -0.225290
      3          1           0       -5.136673    0.048287   -0.288742
      4          1           0       -4.732992   -1.480225   -1.026785
      5          1           0       -4.357619    0.008232   -1.883930
      6          6           0       -2.507006    0.968189    0.022812
      7          8           0       -1.391178    1.197923    0.458561
      8          8           0       -3.255297    1.995056   -0.244233
      9          1           0       -4.128412    1.807154   -0.584240
     10          7           0       -2.013419   -1.160220   -1.018012
     11          1           0       -3.121940   -0.931152    0.744905
     12          1           0       -1.644226   -1.769831   -0.284018
     13          1           0       -2.473037   -1.912171   -1.522153
     14          1           0        2.683310   -0.130008   -1.874683
     15          6           0        2.923297   -0.338331   -0.776521
     16          1           0        4.775248   -1.631680   -1.083359
     17          1           0        4.772762   -0.085293   -1.997772
     18          6           0        4.435448   -0.602345   -1.110533
     19          1           0        2.874355   -1.407157   -0.114898
     20          8           0        1.500146    1.171465    0.189559
     21          6           0        2.618063    1.023001   -0.163935
     22          7           0        1.647549   -1.372300   -0.488238
     23          1           0        1.732782   -2.319146   -0.298609
     24          8           0        3.528771    1.764125    0.399285
     25          1           0        4.969753   -0.143166   -0.279035
     26          1           0        4.238186    1.339913    0.836692
     27         29           0        0.061598   -0.154402    0.028522
     28         17           0       -0.179393   -1.125586    1.874456
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9971280      0.2841789      0.2672961
 Leave Link  202 at Thu Jul 22 12:03:45 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1558.8688882807 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 12:03:45 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.10D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.94D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   377   377   377   377   377 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 12:03:47 2021, MaxMem=  4294967296 cpu:        18.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 12:03:47 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998166   -0.060407    0.003856    0.000125 Ang=  -6.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7649 S= 0.5074
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.83511409884    
 Leave Link  401 at Thu Jul 22 12:03:53 2021, MaxMem=  4294967296 cpu:        82.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.10047770822    
 DIIS: error= 8.97D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.10047770822     IErMin= 1 ErrMin= 8.97D-03
 ErrMax= 8.97D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-01 BMatP= 3.52D-01
 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 GapD=    0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.03D-02 MaxDP=1.15D+00              OVMax= 5.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.12D-03    CP:  9.35D-01
 E= -2747.17941511875     Delta-E=       -0.078937410532 Rises=F Damp=F
 DIIS: error= 9.84D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17941511875     IErMin= 2 ErrMin= 9.84D-04
 ErrMax= 9.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-03 BMatP= 3.52D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.84D-03
 Coeff-Com: -0.556D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.550D-01 0.106D+01
 Gap=     0.263 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.95D-03 MaxDP=2.56D-01 DE=-7.89D-02 OVMax= 2.14D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.49D-03    CP:  9.46D-01  1.08D+00
 E= -2747.18240454036     Delta-E=       -0.002989421607 Rises=F Damp=F
 DIIS: error= 8.86D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.18240454036     IErMin= 3 ErrMin= 8.86D-04
 ErrMax= 8.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-03 BMatP= 6.95D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.86D-03
 Coeff-Com: -0.360D-01 0.441D+00 0.595D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.356D-01 0.437D+00 0.599D+00
 Gap=     0.262 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.52D-03 MaxDP=2.34D-01 DE=-2.99D-03 OVMax= 7.79D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.97D-04    CP:  9.34D-01  1.07D+00  5.01D-01
 E= -2747.18321774654     Delta-E=       -0.000813206181 Rises=F Damp=F
 DIIS: error= 2.89D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.18321774654     IErMin= 4 ErrMin= 2.89D-04
 ErrMax= 2.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-04 BMatP= 3.63D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03
 Coeff-Com: -0.690D-03-0.898D-01 0.254D+00 0.836D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.688D-03-0.895D-01 0.254D+00 0.836D+00
 Gap=     0.260 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.60D-04 MaxDP=5.09D-02 DE=-8.13D-04 OVMax= 6.36D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.34D-04    CP:  9.36D-01  1.07D+00  6.57D-01  1.02D+00
 E= -2747.18344758784     Delta-E=       -0.000229841301 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.18344758784     IErMin= 5 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-05 BMatP= 6.21D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.172D-02-0.624D-01 0.729D-01 0.358D+00 0.630D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.171D-02-0.623D-01 0.728D-01 0.358D+00 0.630D+00
 Gap=     0.260 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=1.85D-02 DE=-2.30D-04 OVMax= 1.95D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.43D-05    CP:  9.35D-01  1.07D+00  6.79D-01  1.09D+00  1.01D+00
 E= -2747.18349118147     Delta-E=       -0.000043593631 Rises=F Damp=F
 DIIS: error= 9.97D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.18349118147     IErMin= 6 ErrMin= 9.97D-05
 ErrMax= 9.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 7.73D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D-03-0.554D-02-0.357D-01-0.600D-01 0.248D+00 0.852D+00
 Coeff:      0.972D-03-0.554D-02-0.357D-01-0.600D-01 0.248D+00 0.852D+00
 Gap=     0.260 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=1.59D-02 DE=-4.36D-05 OVMax= 3.46D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.93D-05    CP:  9.34D-01  1.07D+00  6.70D-01  1.17D+00  1.31D+00
                    CP:  1.38D+00
 E= -2747.18352998453     Delta-E=       -0.000038803060 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.18352998453     IErMin= 6 ErrMin= 9.97D-05
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-03 0.297D-01-0.623D-01-0.229D+00-0.178D+00 0.549D+00
 Coeff-Com:  0.891D+00
 Coeff:     -0.277D-03 0.297D-01-0.623D-01-0.229D+00-0.178D+00 0.549D+00
 Coeff:      0.891D+00
 Gap=     0.260 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=3.68D-02 DE=-3.88D-05 OVMax= 3.53D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.37D-05    CP:  9.33D-01  1.07D+00  6.71D-01  1.28D+00  1.64D+00
                    CP:  2.15D+00  1.26D+00
 E= -2747.18356793303     Delta-E=       -0.000037948499 Rises=F Damp=F
 DIIS: error= 8.75D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.18356793303     IErMin= 8 ErrMin= 8.75D-05
 ErrMax= 8.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-03 0.144D-01-0.180D-02-0.462D-01-0.225D+00-0.157D+00
 Coeff-Com:  0.250D+00 0.117D+01
 Coeff:     -0.631D-03 0.144D-01-0.180D-02-0.462D-01-0.225D+00-0.157D+00
 Coeff:      0.250D+00 0.117D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.51D-02 DE=-3.79D-05 OVMax= 3.99D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.99D-05    CP:  9.32D-01  1.07D+00  6.67D-01  1.34D+00  2.02D+00
                    CP:  2.75D+00  2.14D+00  1.86D+00
 E= -2747.18360039289     Delta-E=       -0.000032459857 Rises=F Damp=F
 DIIS: error= 8.21D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.18360039289     IErMin= 9 ErrMin= 8.21D-05
 ErrMax= 8.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-03-0.126D-01 0.382D-01 0.126D+00-0.447D-02-0.392D+00
 Coeff-Com: -0.589D+00 0.621D+00 0.121D+01
 Coeff:     -0.125D-03-0.126D-01 0.382D-01 0.126D+00-0.447D-02-0.392D+00
 Coeff:     -0.589D+00 0.621D+00 0.121D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=3.45D-02 DE=-3.25D-05 OVMax= 4.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.09D-05    CP:  9.31D-01  1.07D+00  6.64D-01  1.42D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2747.18363048649     Delta-E=       -0.000030093597 Rises=F Damp=F
 DIIS: error= 6.24D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.18363048649     IErMin=10 ErrMin= 6.24D-05
 ErrMax= 6.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 7.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-03-0.148D-01 0.177D-01 0.838D-01 0.128D+00-0.699D-01
 Coeff-Com: -0.382D+00-0.437D+00 0.528D+00 0.115D+01
 Coeff:      0.341D-03-0.148D-01 0.177D-01 0.838D-01 0.128D+00-0.699D-01
 Coeff:     -0.382D+00-0.437D+00 0.528D+00 0.115D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=2.37D-02 DE=-3.01D-05 OVMax= 4.03D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.07D-05    CP:  9.31D-01  1.07D+00  6.60D-01  1.47D+00  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2747.18364951348     Delta-E=       -0.000019026989 Rises=F Damp=F
 DIIS: error= 4.81D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.18364951348     IErMin=11 ErrMin= 4.81D-05
 ErrMax= 4.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 4.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03 0.826D-02-0.272D-01-0.843D-01 0.138D-01 0.260D+00
 Coeff-Com:  0.420D+00-0.501D+00-0.788D+00 0.507D-01 0.165D+01
 Coeff:      0.103D-03 0.826D-02-0.272D-01-0.843D-01 0.138D-01 0.260D+00
 Coeff:      0.420D+00-0.501D+00-0.788D+00 0.507D-01 0.165D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.64D-04 MaxDP=2.77D-02 DE=-1.90D-05 OVMax= 4.60D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.48D-05    CP:  9.30D-01  1.07D+00  6.53D-01  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00
 E= -2747.18366505998     Delta-E=       -0.000015546510 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.18366505998     IErMin=12 ErrMin= 3.23D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 2.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-03 0.148D-01-0.251D-01-0.959D-01-0.956D-01 0.179D+00
 Coeff-Com:  0.405D+00 0.199D+00-0.773D+00-0.821D+00 0.663D+00 0.135D+01
 Coeff:     -0.222D-03 0.148D-01-0.251D-01-0.959D-01-0.956D-01 0.179D+00
 Coeff:      0.405D+00 0.199D+00-0.773D+00-0.821D+00 0.663D+00 0.135D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=2.52D-02 DE=-1.55D-05 OVMax= 4.46D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.99D-05    CP:  9.29D-01  1.07D+00  6.46D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.46D+00
 E= -2747.18367450603     Delta-E=       -0.000009446048 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.18367450603     IErMin=13 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-07 BMatP= 1.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-03 0.422D-02-0.168D-02-0.130D-01-0.610D-01-0.271D-02
 Coeff-Com: -0.982D-02 0.375D+00-0.102D+00-0.408D+00-0.403D+00 0.675D+00
 Coeff-Com:  0.948D+00
 Coeff:     -0.166D-03 0.422D-02-0.168D-02-0.130D-01-0.610D-01-0.271D-02
 Coeff:     -0.982D-02 0.375D+00-0.102D+00-0.408D+00-0.403D+00 0.675D+00
 Coeff:      0.948D+00
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=9.11D-05 MaxDP=1.57D-02 DE=-9.45D-06 OVMax= 2.41D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.21D-05    CP:  9.29D-01  1.07D+00  6.42D-01  1.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.65D+00
 E= -2747.18367737594     Delta-E=       -0.000002869907 Rises=F Damp=F
 DIIS: error= 7.89D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.18367737594     IErMin=14 ErrMin= 7.89D-06
 ErrMax= 7.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 7.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-04-0.588D-02 0.119D-01 0.440D-01 0.202D-01-0.700D-01
 Coeff-Com: -0.238D+00 0.834D-01 0.299D+00 0.297D+00-0.497D+00-0.444D+00
 Coeff-Com:  0.342D+00 0.116D+01
 Coeff:      0.481D-04-0.588D-02 0.119D-01 0.440D-01 0.202D-01-0.700D-01
 Coeff:     -0.238D+00 0.834D-01 0.299D+00 0.297D+00-0.497D+00-0.444D+00
 Coeff:      0.342D+00 0.116D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=1.27D-02 DE=-2.87D-06 OVMax= 1.55D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  9.28D-01  1.07D+00  6.38D-01  1.64D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.86D+00
 E= -2747.18367844840     Delta-E=       -0.000001072459 Rises=F Damp=F
 DIIS: error= 6.43D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.18367844840     IErMin=15 ErrMin= 6.43D-06
 ErrMax= 6.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-04-0.242D-02 0.312D-02 0.136D-01 0.156D-01-0.102D-02
 Coeff-Com: -0.715D-01-0.497D-01 0.589D-01 0.195D+00-0.431D-02-0.291D+00
 Coeff-Com: -0.178D+00 0.305D+00 0.101D+01
 Coeff:      0.522D-04-0.242D-02 0.312D-02 0.136D-01 0.156D-01-0.102D-02
 Coeff:     -0.715D-01-0.497D-01 0.589D-01 0.195D+00-0.431D-02-0.291D+00
 Coeff:     -0.178D+00 0.305D+00 0.101D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=4.32D-03 DE=-1.07D-06 OVMax= 6.02D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.54D-06    CP:  9.28D-01  1.07D+00  6.38D-01  1.65D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.23D+00  2.14D+00  1.41D+00
 E= -2747.18367871787     Delta-E=       -0.000000269473 Rises=F Damp=F
 DIIS: error= 5.48D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.18367871787     IErMin=16 ErrMin= 5.48D-06
 ErrMax= 5.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.891D-06 0.154D-02-0.381D-02-0.132D-01-0.392D-02 0.382D-01
 Coeff-Com:  0.583D-01-0.381D-01-0.121D+00-0.431D-01 0.211D+00 0.698D-01
 Coeff-Com: -0.211D+00-0.355D+00 0.358D+00 0.105D+01
 Coeff:      0.891D-06 0.154D-02-0.381D-02-0.132D-01-0.392D-02 0.382D-01
 Coeff:      0.583D-01-0.381D-01-0.121D+00-0.431D-01 0.211D+00 0.698D-01
 Coeff:     -0.211D+00-0.355D+00 0.358D+00 0.105D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=2.62D-03 DE=-2.69D-07 OVMax= 4.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.58D-06    CP:  9.28D-01  1.07D+00  6.39D-01  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.33D+00  2.30D+00  1.66D+00
                    CP:  1.94D+00
 E= -2747.18367888151     Delta-E=       -0.000000163639 Rises=F Damp=F
 DIIS: error= 4.49D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.18367888151     IErMin=17 ErrMin= 4.49D-06
 ErrMax= 4.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 6.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-04 0.122D-02-0.171D-02-0.719D-02-0.836D-02 0.885D-02
 Coeff-Com:  0.286D-01 0.305D-01-0.483D-01-0.881D-01 0.254D-01 0.130D+00
 Coeff-Com:  0.559D-01-0.156D+00-0.414D+00 0.103D+00 0.134D+01
 Coeff:     -0.229D-04 0.122D-02-0.171D-02-0.719D-02-0.836D-02 0.885D-02
 Coeff:      0.286D-01 0.305D-01-0.483D-01-0.881D-01 0.254D-01 0.130D+00
 Coeff:      0.559D-01-0.156D+00-0.414D+00 0.103D+00 0.134D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.85D-03 DE=-1.64D-07 OVMax= 3.23D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  9.28D-01  1.07D+00  6.40D-01  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00  2.43D+00  1.81D+00
                    CP:  2.64D+00  1.75D+00
 E= -2747.18367901204     Delta-E=       -0.000000130524 Rises=F Damp=F
 DIIS: error= 3.77D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.18367901204     IErMin=18 ErrMin= 3.77D-06
 ErrMax= 3.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 3.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.718D-05-0.199D-02 0.436D-02 0.161D-01 0.622D-02-0.367D-01
 Coeff-Com: -0.775D-01 0.393D-01 0.130D+00 0.783D-01-0.227D+00-0.121D+00
 Coeff-Com:  0.200D+00 0.438D+00-0.231D+00-0.113D+01-0.457D+00 0.237D+01
 Coeff:      0.718D-05-0.199D-02 0.436D-02 0.161D-01 0.622D-02-0.367D-01
 Coeff:     -0.775D-01 0.393D-01 0.130D+00 0.783D-01-0.227D+00-0.121D+00
 Coeff:      0.200D+00 0.438D+00-0.231D+00-0.113D+01-0.457D+00 0.237D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=2.55D-03 DE=-1.31D-07 OVMax= 4.84D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.45D-06    CP:  9.28D-01  1.07D+00  6.39D-01  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  2.62D+00  2.05D+00
                    CP:  3.00D+00  2.77D+00  3.00D+00
 E= -2747.18367919141     Delta-E=       -0.000000179378 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.18367919141     IErMin=19 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-04-0.134D-02 0.210D-02 0.878D-02 0.795D-02-0.138D-01
 Coeff-Com: -0.337D-01-0.225D-01 0.643D-01 0.864D-01-0.648D-01-0.128D+00
 Coeff-Com: -0.195D-02 0.201D+00 0.311D+00-0.281D+00-0.118D+01 0.395D+00
 Coeff-Com:  0.166D+01
 Coeff:      0.183D-04-0.134D-02 0.210D-02 0.878D-02 0.795D-02-0.138D-01
 Coeff:     -0.337D-01-0.225D-01 0.643D-01 0.864D-01-0.648D-01-0.128D+00
 Coeff:     -0.195D-02 0.201D+00 0.311D+00-0.281D+00-0.118D+01 0.395D+00
 Coeff:      0.166D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=2.24D-03 DE=-1.79D-07 OVMax= 4.64D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.68D-06    CP:  9.28D-01  1.07D+00  6.39D-01  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  2.80D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2747.18367928834     Delta-E=       -0.000000096927 Rises=F Damp=F
 DIIS: error= 9.17D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.18367928834     IErMin=20 ErrMin= 9.17D-07
 ErrMax= 9.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-05 0.396D-03-0.114D-02-0.373D-02 0.234D-04 0.968D-02
 Coeff-Com:  0.219D-01-0.238D-01-0.311D-01-0.501D-02 0.712D-01 0.806D-02
 Coeff-Com: -0.772D-01-0.117D+00 0.190D+00 0.355D+00-0.171D+00-0.789D+00
 Coeff-Com:  0.428D+00 0.113D+01
 Coeff:      0.307D-05 0.396D-03-0.114D-02-0.373D-02 0.234D-04 0.968D-02
 Coeff:      0.219D-01-0.238D-01-0.311D-01-0.501D-02 0.712D-01 0.806D-02
 Coeff:     -0.772D-01-0.117D+00 0.190D+00 0.355D+00-0.171D+00-0.789D+00
 Coeff:      0.428D+00 0.113D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=7.21D-06 MaxDP=1.19D-03 DE=-9.69D-08 OVMax= 2.27D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.18367930469     Delta-E=       -0.000000016351 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.18367930469     IErMin=20 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 2.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-03-0.829D-03-0.295D-02-0.137D-02 0.622D-02 0.138D-01
 Coeff-Com: -0.443D-02-0.236D-01-0.171D-01 0.391D-01 0.246D-01-0.281D-01
 Coeff-Com: -0.771D-01 0.975D-02 0.173D+00 0.166D+00-0.340D+00-0.196D+00
 Coeff-Com:  0.425D+00 0.834D+00
 Coeff:      0.379D-03-0.829D-03-0.295D-02-0.137D-02 0.622D-02 0.138D-01
 Coeff:     -0.443D-02-0.236D-01-0.171D-01 0.391D-01 0.246D-01-0.281D-01
 Coeff:     -0.771D-01 0.975D-02 0.173D+00 0.166D+00-0.340D+00-0.196D+00
 Coeff:      0.425D+00 0.834D+00
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=3.21D-04 DE=-1.64D-08 OVMax= 6.09D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  1.00D+00
 E= -2747.18367930642     Delta-E=       -0.000000001724 Rises=F Damp=F
 DIIS: error= 3.86D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.18367930642     IErMin=20 ErrMin= 3.86D-07
 ErrMax= 3.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 8.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-04 0.165D-03-0.372D-03-0.654D-03-0.222D-02 0.536D-02
 Coeff-Com:  0.172D-02-0.340D-02-0.841D-02 0.346D-02 0.132D-01 0.158D-01
 Coeff-Com: -0.472D-01-0.634D-01 0.722D-01 0.156D+00-0.146D+00-0.237D+00
 Coeff-Com:  0.868D-01 0.115D+01
 Coeff:      0.590D-04 0.165D-03-0.372D-03-0.654D-03-0.222D-02 0.536D-02
 Coeff:      0.172D-02-0.340D-02-0.841D-02 0.346D-02 0.132D-01 0.158D-01
 Coeff:     -0.472D-01-0.634D-01 0.722D-01 0.156D+00-0.146D+00-0.237D+00
 Coeff:      0.868D-01 0.115D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=9.15D-07 MaxDP=1.80D-04 DE=-1.72D-09 OVMax= 2.87D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  1.00D+00  1.42D+00
 E= -2747.18367930710     Delta-E=       -0.000000000682 Rises=F Damp=F
 DIIS: error= 3.40D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.18367930710     IErMin=20 ErrMin= 3.40D-07
 ErrMax= 3.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 2.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-04-0.330D-04-0.804D-05 0.726D-04-0.193D-03 0.662D-03
 Coeff-Com:  0.663D-03-0.197D-02-0.111D-02 0.137D-02 0.578D-02 0.315D-02
 Coeff-Com: -0.150D-01-0.336D-01 0.382D-01 0.655D-01-0.898D-01-0.258D+00
 Coeff-Com: -0.918D-01 0.138D+01
 Coeff:     -0.229D-04-0.330D-04-0.804D-05 0.726D-04-0.193D-03 0.662D-03
 Coeff:      0.663D-03-0.197D-02-0.111D-02 0.137D-02 0.578D-02 0.315D-02
 Coeff:     -0.150D-01-0.336D-01 0.382D-01 0.655D-01-0.898D-01-0.258D+00
 Coeff:     -0.918D-01 0.138D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.23D-07 MaxDP=1.71D-04 DE=-6.82D-10 OVMax= 1.96D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  1.00D+00  1.75D+00  1.87D+00
 E= -2747.18367930754     Delta-E=       -0.000000000440 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.18367930754     IErMin=20 ErrMin= 2.79D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03 0.163D-03 0.651D-03-0.243D-02-0.478D-03 0.242D-02
 Coeff-Com:  0.358D-02-0.209D-02-0.730D-02-0.881D-02 0.278D-01 0.378D-01
 Coeff-Com: -0.469D-01-0.980D-01 0.104D+00 0.144D+00-0.854D-01-0.769D+00
 Coeff-Com:  0.954D-01 0.160D+01
 Coeff:      0.149D-03 0.163D-03 0.651D-03-0.243D-02-0.478D-03 0.242D-02
 Coeff:      0.358D-02-0.209D-02-0.730D-02-0.881D-02 0.278D-01 0.378D-01
 Coeff:     -0.469D-01-0.980D-01 0.104D+00 0.144D+00-0.854D-01-0.769D+00
 Coeff:      0.954D-01 0.160D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=2.43D-04 DE=-4.40D-10 OVMax= 2.54D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00  2.22D+00  3.00D+00  2.48D+00
 E= -2747.18367930813     Delta-E=       -0.000000000593 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.18367930813     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.885D-04 0.184D-03-0.622D-03-0.567D-03 0.131D-02
 Coeff-Com:  0.154D-02-0.985D-03-0.608D-02-0.173D-02 0.151D-01 0.245D-01
 Coeff-Com: -0.393D-01-0.371D-01 0.769D-01 0.170D+00-0.734D-02-0.974D+00
 Coeff-Com:  0.139D+00 0.164D+01
 Coeff:      0.107D-03-0.885D-04 0.184D-03-0.622D-03-0.567D-03 0.131D-02
 Coeff:      0.154D-02-0.985D-03-0.608D-02-0.173D-02 0.151D-01 0.245D-01
 Coeff:     -0.393D-01-0.371D-01 0.769D-01 0.170D+00-0.734D-02-0.974D+00
 Coeff:      0.139D+00 0.164D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=2.63D-04 DE=-5.93D-10 OVMax= 2.90D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.00D+00  2.70D+00  3.00D+00  3.00D+00  2.53D+00
 E= -2747.18367930840     Delta-E=       -0.000000000273 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.18367930840     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 5.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-03 0.915D-03 0.219D-03-0.123D-02-0.152D-02 0.160D-02
 Coeff-Com:  0.326D-02 0.233D-02-0.137D-01-0.137D-01 0.302D-01 0.377D-01
 Coeff-Com: -0.649D-01-0.484D-01 0.978D-01 0.393D+00-0.356D+00-0.771D+00
 Coeff-Com:  0.484D+00 0.122D+01
 Coeff:     -0.339D-03 0.915D-03 0.219D-03-0.123D-02-0.152D-02 0.160D-02
 Coeff:      0.326D-02 0.233D-02-0.137D-01-0.137D-01 0.302D-01 0.377D-01
 Coeff:     -0.649D-01-0.484D-01 0.978D-01 0.393D+00-0.356D+00-0.771D+00
 Coeff:      0.484D+00 0.122D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.33D-07 MaxDP=1.69D-04 DE=-2.73D-10 OVMax= 1.91D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.00D+00  2.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -2747.18367930860     Delta-E=       -0.000000000199 Rises=F Damp=F
 DIIS: error= 4.96D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.18367930860     IErMin=20 ErrMin= 4.96D-08
 ErrMax= 4.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-12 BMatP= 2.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-04 0.379D-03-0.322D-04-0.731D-03-0.276D-03 0.936D-03
 Coeff-Com:  0.265D-02-0.276D-02-0.853D-02 0.224D-03 0.250D-01-0.830D-02
 Coeff-Com: -0.418D-01-0.293D-01 0.125D+00 0.218D+00-0.277D+00-0.417D+00
 Coeff-Com:  0.387D+00 0.103D+01
 Coeff:     -0.650D-04 0.379D-03-0.322D-04-0.731D-03-0.276D-03 0.936D-03
 Coeff:      0.265D-02-0.276D-02-0.853D-02 0.224D-03 0.250D-01-0.830D-02
 Coeff:     -0.418D-01-0.293D-01 0.125D+00 0.218D+00-0.277D+00-0.417D+00
 Coeff:      0.387D+00 0.103D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.71D-07 MaxDP=7.36D-05 DE=-1.99D-10 OVMax= 8.56D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.61D+00
 E= -2747.18367930854     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.18367930860     IErMin=20 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 9.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-04-0.389D-04-0.300D-04-0.137D-03-0.204D-04 0.270D-03
 Coeff-Com:  0.158D-02-0.550D-04-0.764D-02-0.184D-02 0.166D-01 0.405D-02
 Coeff-Com: -0.409D-01-0.113D+00 0.173D+00 0.274D+00-0.287D+00-0.515D+00
 Coeff-Com:  0.187D+00 0.131D+01
 Coeff:      0.763D-04-0.389D-04-0.300D-04-0.137D-03-0.204D-04 0.270D-03
 Coeff:      0.158D-02-0.550D-04-0.764D-02-0.184D-02 0.166D-01 0.405D-02
 Coeff:     -0.409D-01-0.113D+00 0.173D+00 0.274D+00-0.287D+00-0.515D+00
 Coeff:      0.187D+00 0.131D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=3.80D-05 DE= 6.37D-11 OVMax= 5.60D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.85D+00  1.57D+00
 E= -2747.18367930852     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.18367930860     IErMin=20 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 3.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-04 0.202D-03-0.162D-03-0.503D-03-0.544D-03 0.222D-02
 Coeff-Com:  0.248D-02-0.539D-02-0.842D-02 0.128D-01 0.131D-01-0.122D-01
 Coeff-Com: -0.786D-01 0.152D-01 0.158D+00 0.245D-01-0.253D+00-0.272D+00
 Coeff-Com:  0.295D+00 0.111D+01
 Coeff:      0.578D-04 0.202D-03-0.162D-03-0.503D-03-0.544D-03 0.222D-02
 Coeff:      0.248D-02-0.539D-02-0.842D-02 0.128D-01 0.131D-01-0.122D-01
 Coeff:     -0.786D-01 0.152D-01 0.158D+00 0.245D-01-0.253D+00-0.272D+00
 Coeff:      0.295D+00 0.111D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=9.79D-08 MaxDP=1.92D-05 DE= 2.18D-11 OVMax= 2.41D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.99D+00  1.85D+00  1.24D+00
 E= -2747.18367930853     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 8.88D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.18367930860     IErMin=20 ErrMin= 8.88D-09
 ErrMax= 8.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 1.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-04-0.138D-05 0.460D-04 0.109D-03-0.245D-03-0.253D-03
 Coeff-Com:  0.679D-03-0.228D-03-0.520D-03-0.169D-03 0.430D-02 0.116D-01
 Coeff-Com: -0.262D-01-0.357D-01 0.706D-01 0.585D-01-0.137D+00-0.203D+00
 Coeff-Com:  0.335D+00 0.922D+00
 Coeff:     -0.194D-04-0.138D-05 0.460D-04 0.109D-03-0.245D-03-0.253D-03
 Coeff:      0.679D-03-0.228D-03-0.520D-03-0.169D-03 0.430D-02 0.116D-01
 Coeff:     -0.262D-01-0.357D-01 0.706D-01 0.585D-01-0.137D+00-0.203D+00
 Coeff:      0.335D+00 0.922D+00
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=4.70D-06 DE=-1.55D-11 OVMax= 7.63D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  8.18D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.32D+00  2.02D+00  1.93D+00  1.33D+00  1.06D+00
 E= -2747.18367930856     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 5.93D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.18367930860     IErMin=20 ErrMin= 5.93D-09
 ErrMax= 5.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 3.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-04 0.362D-04 0.191D-03-0.332D-03-0.355D-03 0.125D-02
 Coeff-Com:  0.131D-02-0.258D-02-0.348D-02 0.336D-02 0.233D-01-0.858D-02
 Coeff-Com: -0.534D-01 0.188D-01 0.813D-01 0.926D-02-0.154D+00-0.103D+00
 Coeff-Com:  0.404D+00 0.784D+00
 Coeff:     -0.341D-04 0.362D-04 0.191D-03-0.332D-03-0.355D-03 0.125D-02
 Coeff:      0.131D-02-0.258D-02-0.348D-02 0.336D-02 0.233D-01-0.858D-02
 Coeff:     -0.534D-01 0.188D-01 0.813D-01 0.926D-02-0.154D+00-0.103D+00
 Coeff:      0.404D+00 0.784D+00
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.61D-09 MaxDP=6.43D-07 DE=-2.82D-11 OVMax= 2.75D-07

 SCF Done:  E(UBHandHLYP) =  -2747.18367931     A.U. after   31 cycles
            NFock= 31  Conv=0.66D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7546 S= 0.5023
 <L.S>= 0.000000000000E+00
 KE= 2.739382740691D+03 PE=-9.625759764346D+03 EE= 2.580324456066D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7546,   after     0.7500
 Leave Link  502 at Thu Jul 22 12:08:01 2021, MaxMem=  4294967296 cpu:      3963.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12472524D+03


 **** Warning!!: The largest beta MO coefficient is  0.12915534D+03

 Leave Link  801 at Thu Jul 22 12:08:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 12:08:01 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 12:08:01 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 12:12:10 2021, MaxMem=  4294967296 cpu:      3937.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.44D+02 2.20D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D+01 6.25D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.72D-01 1.28D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 7.83D-03 1.16D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.76D-05 1.23D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-06 8.35D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D-08 8.45D-06.
     45 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 9.49D-11 7.78D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 6.10D-13 4.23D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.71D-15 6.24D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-15 5.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   641 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      130.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 12:29:45 2021, MaxMem=  4294967296 cpu:     16855.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 12:29:46 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 12:29:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 12:33:12 2021, MaxMem=  4294967296 cpu:      3301.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.36573046D+00-1.22736478D+00-2.60901284D+00
 Polarizability= 1.68823446D+02 1.30550045D+00 1.13588606D+02
                -2.06585328D+00-1.57028732D+00 1.09483593D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001269405    0.001740519   -0.001381075
      2        6           0.011869507   -0.003606323    0.014762014
      3        1          -0.000752772   -0.000449451    0.001594914
      4        1           0.000591548   -0.000475353   -0.000609251
      5        1          -0.001050101   -0.000322169    0.000861669
      6        6           0.001687939   -0.000579730   -0.001652080
      7        8          -0.007645033    0.018930759    0.009301699
      8        8           0.008502955   -0.004709693   -0.003792966
      9        1          -0.003297441   -0.000838694    0.002110052
     10        7          -0.034814616   -0.023976677   -0.004427478
     11        1           0.006130829   -0.001014935   -0.005358059
     12        1           0.000380552    0.013287302   -0.008650082
     13        1           0.017094032    0.011589436    0.002558054
     14        1          -0.013389206   -0.028579721   -0.005412980
     15        6           0.059005741    0.109295478    0.040773603
     16        1           0.003722304    0.002524520    0.010252729
     17        1           0.000831792   -0.000439822    0.009519033
     18        6          -0.019606798   -0.027895347   -0.037403639
     19        1           0.015469293   -0.039509396    0.025669930
     20        8           0.065549062   -0.011338131    0.019408547
     21        6          -0.089558561   -0.042815586   -0.018757913
     22        7           0.038080886    0.018676444   -0.059092734
     23        1          -0.045699757    0.005548050    0.018437668
     24        8           0.038529246    0.017486544   -0.002808737
     25        1          -0.005835492    0.007970054   -0.002083781
     26        1          -0.022541204    0.010617015   -0.010269821
     27       29          -0.000493636   -0.001694574    0.001365013
     28       17          -0.024030475   -0.029420517    0.005085670
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.109295478 RMS     0.025304799
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 12:33:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.048886915 RMS     0.010232282
 Search for a local minimum.
 Step number   5 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10232D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.49D-02 DEPred=-6.54D-02 R= 9.92D-01
 TightC=F SS=  1.41D+00  RLast= 7.67D-01 DXNew= 8.4853D-01 2.2998D+00
 Trust test= 9.92D-01 RLast= 7.67D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   1.022 exceeds DXMaxT=   0.849 but not scaled.
 Quintic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.26297542 RMS(Int)=  0.04619273
 Iteration  2 RMS(Cart)=  0.07687837 RMS(Int)=  0.01226171
 Iteration  3 RMS(Cart)=  0.00405758 RMS(Int)=  0.01146510
 Iteration  4 RMS(Cart)=  0.00010605 RMS(Int)=  0.01146491
 Iteration  5 RMS(Cart)=  0.00000200 RMS(Int)=  0.01146491
 Iteration  6 RMS(Cart)=  0.00000011 RMS(Int)=  0.01146491
 ITry= 1 IFail=0 DXMaxC= 1.14D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87991   0.00036  -0.00909   0.00000  -0.00909   2.87081
    R2        2.05515  -0.00004  -0.00495   0.00000  -0.00495   2.05020
    R3        2.05226  -0.00081  -0.00751   0.00000  -0.00751   2.04474
    R4        2.05859  -0.00073  -0.00778   0.00000  -0.00778   2.05080
    R5        2.87515  -0.00079  -0.00623   0.00000  -0.00623   2.86892
    R6        2.78413   0.00996   0.02836   0.00000   0.02836   2.81250
    R7        2.06257  -0.00224  -0.01433   0.00000  -0.01433   2.04824
    R8        2.30494   0.00091  -0.00784   0.00000  -0.00784   2.29710
    R9        2.45352   0.00585   0.00616   0.00000   0.00616   2.45968
   R10        3.83771  -0.00532   0.00145   0.00000   0.00145   3.83916
   R11        1.80589   0.00109   0.00180   0.00000   0.00180   1.80769
   R12        1.93333  -0.00278  -0.01802   0.00000  -0.01802   1.91531
   R13        1.91864  -0.00088  -0.02903   0.00000  -0.02903   1.88961
   R14        2.16037  -0.02904  -0.27297   0.00000  -0.27297   1.88740
   R15        2.96866   0.00688   0.00791   0.00000   0.00791   2.97656
   R16        2.37725   0.00628   0.14553   0.00000   0.11033   2.48758
   R17        2.87937   0.00050  -0.04743   0.00000  -0.04772   2.83165
   R18        3.15065  -0.00907  -0.32791   0.00000  -0.29942   2.85123
   R19        2.04905  -0.00055  -0.00552   0.00000  -0.00552   2.04353
   R20        2.04258  -0.00059  -0.01102   0.00000  -0.01102   2.03156
   R21        2.05947  -0.00047  -0.00455   0.00000  -0.00455   2.05492
   R22        2.42420  -0.01773  -0.57099   0.00000  -0.56974   1.85445
   R23        2.78288  -0.00076  -0.24462   0.00000  -0.23708   2.54581
   R24        2.23335   0.04889   0.04257   0.00000   0.04298   2.27633
   R25        3.70949   0.01429   0.12770   0.00000   0.12654   3.83603
   R26        2.46091   0.01515  -0.00587   0.00000  -0.00587   2.45504
   R27        1.83191   0.03927   0.04051   0.00000   0.03914   1.87104
   R28        3.90289   0.00249   0.04866   0.00000   0.04656   3.94946
   R29        1.76722   0.02506   0.01018   0.00000   0.01018   1.77741
   R30        3.96786   0.03721   0.21722   0.00000   0.21722   4.18508
    A1        1.93957   0.00161   0.00482   0.00000   0.00479   1.94435
    A2        1.92145  -0.00058   0.00020   0.00000   0.00018   1.92163
    A3        1.94636   0.00077   0.00965   0.00000   0.00959   1.95594
    A4        1.86363  -0.00117  -0.01423   0.00000  -0.01423   1.84940
    A5        1.90791  -0.00031  -0.00284   0.00000  -0.00291   1.90500
    A6        1.88221  -0.00047   0.00133   0.00000   0.00129   1.88351
    A7        1.96896   0.00399   0.02934   0.00000   0.03044   1.99940
    A8        1.95270   0.00516   0.05291   0.00000   0.05370   2.00640
    A9        1.88508  -0.00060   0.01097   0.00000   0.01136   1.89644
   A10        1.88173  -0.00771  -0.06181   0.00000  -0.06346   1.81827
   A11        1.87692  -0.00173  -0.00589   0.00000  -0.00836   1.86856
   A12        1.89591   0.00062  -0.02819   0.00000  -0.03024   1.86566
   A13        2.14646  -0.00740  -0.04452   0.00000  -0.04464   2.10182
   A14        2.09712   0.00215   0.01131   0.00000   0.01118   2.10829
   A15        2.03954   0.00525   0.03306   0.00000   0.03292   2.07246
   A16        2.04132   0.00972  -0.01403   0.00000  -0.01403   2.02729
   A17        2.03112  -0.00677  -0.05716   0.00000  -0.05716   1.97397
   A18        1.72434   0.02388   0.02703   0.00000   0.02410   1.74843
   A19        1.89440   0.00266   0.08588   0.00000   0.08406   1.97846
   A20        1.64917   0.00610   0.10800   0.00000   0.10137   1.75054
   A21        1.59925   0.00606   0.06471   0.00000   0.07573   1.67498
   A22        2.28084  -0.00162   0.09058   0.00000   0.07895   2.35978
   A23        1.75314   0.00469   0.01644   0.00000  -0.00309   1.75005
   A24        1.68955  -0.00001   0.09437   0.00000   0.12426   1.81381
   A25        1.57728  -0.00438  -0.03569   0.00000  -0.03677   1.54051
   A26        2.01358   0.00790   0.10593   0.00000   0.09201   2.10560
   A27        2.30377  -0.00861  -0.20223   0.00000  -0.21009   2.09368
   A28        2.14106  -0.00679  -0.14622   0.00000  -0.12275   2.01831
   A29        1.90845  -0.00319   0.03612   0.00000   0.02215   1.93061
   A30        2.04414  -0.00846  -0.05820   0.00000  -0.06345   1.98069
   A31        1.97635  -0.00852  -0.09069   0.00000  -0.09456   1.88179
   A32        1.81202   0.01863   0.16216   0.00000   0.16704   1.97906
   A33        1.95722   0.00506   0.03788   0.00000   0.02538   1.98260
   A34        1.80001  -0.00235  -0.01684   0.00000  -0.01375   1.78626
   A35        1.84599  -0.00145  -0.00263   0.00000   0.00420   1.85018
   A36        2.08371   0.01464   0.04845   0.00000   0.04435   2.12806
   A37        2.19422  -0.02033  -0.16699   0.00000  -0.15876   2.03546
   A38        2.00642   0.00767   0.08585   0.00000   0.08228   2.08870
   A39        2.14391  -0.01084  -0.08345   0.00000  -0.09342   2.05049
   A40        2.04953   0.01023   0.06879   0.00000   0.06590   2.11543
   A41        2.18008   0.00005   0.21659   0.00000   0.20202   2.38210
   A42        1.83914   0.01194   0.03188   0.00000   0.02486   1.86400
   A43        2.31524   0.01062   0.01643   0.00000  -0.02533   2.28992
   A44        2.20749  -0.01005  -0.16654   0.00000  -0.17915   2.02834
   A45        2.06535  -0.00570  -0.06444   0.00000  -0.06444   2.00091
   A46        1.62793  -0.00226  -0.06183   0.00000  -0.06010   1.56783
   A47        1.61054   0.00932   0.05507   0.00000   0.05780   1.66834
   A48        1.42637   0.00283  -0.00156   0.00000  -0.00335   1.42303
   A49        1.90118   0.01179   0.16104   0.00000   0.15517   2.05635
   A50        1.60615   0.00961   0.10362   0.00000   0.09850   1.70465
   A51        3.05430   0.00057  -0.06339   0.00000  -0.06345   2.99086
   A52        3.19121   0.01949   0.13705   0.00000   0.13323   3.32444
    D1       -1.04945  -0.00173  -0.02942   0.00000  -0.02888  -1.07834
    D2        3.10833   0.00160  -0.00880   0.00000  -0.00913   3.09920
    D3        1.02258  -0.00187  -0.01231   0.00000  -0.01258   1.01000
    D4       -3.11053  -0.00092  -0.01491   0.00000  -0.01434  -3.12487
    D5        1.04725   0.00241   0.00571   0.00000   0.00541   1.05266
    D6       -1.03849  -0.00106   0.00220   0.00000   0.00196  -1.03653
    D7        1.08412  -0.00044  -0.02290   0.00000  -0.02234   1.06178
    D8       -1.04129   0.00289  -0.00228   0.00000  -0.00258  -1.04387
    D9       -3.12703  -0.00058  -0.00579   0.00000  -0.00603  -3.13306
   D10       -3.04190   0.00370   0.20711   0.00000   0.20739  -2.83450
   D11        0.08622   0.00379   0.18211   0.00000   0.18280   0.26901
   D12       -0.87690   0.00738   0.25020   0.00000   0.24914  -0.62776
   D13        2.25121   0.00746   0.22520   0.00000   0.22455   2.47576
   D14        1.16450   0.00320   0.18017   0.00000   0.18034   1.34484
   D15       -1.99057   0.00329   0.15517   0.00000   0.15574  -1.83483
   D16       -2.25212  -0.00489   0.07597   0.00000   0.07367  -2.17846
   D17       -0.54544   0.01078   0.21515   0.00000   0.21676  -0.32868
   D18        1.85627  -0.00793   0.04638   0.00000   0.04611   1.90238
   D19       -2.72023   0.00775   0.18557   0.00000   0.18920  -2.53103
   D20       -0.17276  -0.00210   0.10375   0.00000   0.10046  -0.07230
   D21        1.53392   0.01358   0.24294   0.00000   0.24355   1.77748
   D22        0.50565   0.00356   0.13032   0.00000   0.13032   0.63597
   D23       -2.62288   0.00349   0.15456   0.00000   0.15456  -2.46832
   D24        0.01391   0.00074   0.02857   0.00000   0.02918   0.04309
   D25       -3.14036   0.00072   0.00502   0.00000   0.00441  -3.13595
   D26        2.69100  -0.00485  -0.19389   0.00000  -0.18933   2.50167
   D27       -1.68778   0.00754  -0.03063   0.00000  -0.03520  -1.72297
   D28       -1.85548   0.00752   0.00826   0.00000   0.00995  -1.84553
   D29        0.46406  -0.00298  -0.10614   0.00000  -0.09770   0.36635
   D30        2.45748   0.00219  -0.05226   0.00000  -0.04837   2.40911
   D31        0.42597   0.00591   0.09983   0.00000   0.08975   0.51572
   D32        2.74551  -0.00460  -0.01458   0.00000  -0.01791   2.72760
   D33       -1.54426   0.00058   0.03930   0.00000   0.03142  -1.51283
   D34        2.64097  -0.00174  -0.05006   0.00000  -0.04781   2.59315
   D35       -1.32268  -0.01224  -0.16447   0.00000  -0.15547  -1.47815
   D36        0.67074  -0.00707  -0.11059   0.00000  -0.10614   0.56461
   D37       -0.09851   0.01139   0.17599   0.00000   0.17019   0.07169
   D38        2.22103   0.00089   0.06158   0.00000   0.06254   2.28357
   D39       -2.06873   0.00606   0.11547   0.00000   0.11187  -1.95686
   D40       -0.73629   0.01626   0.31313   0.00000   0.31852  -0.41776
   D41       -2.35019   0.01210   0.25515   0.00000   0.24420  -2.10600
   D42        1.82332   0.00816   0.20931   0.00000   0.19944   2.02276
   D43        1.55884  -0.01059  -0.02619   0.00000  -0.03117   1.52767
   D44       -2.02189   0.00993   0.15840   0.00000   0.15662  -1.86527
   D45       -3.03381   0.00054   0.07721   0.00000   0.08135  -2.95246
   D46       -0.33135   0.02106   0.26180   0.00000   0.26915  -0.06221
   D47       -1.14504  -0.00377   0.01736   0.00000   0.01121  -1.13382
   D48        1.55742   0.01675   0.20194   0.00000   0.19901   1.75643
   D49       -0.20559  -0.01161  -0.14325   0.00000  -0.17326  -0.37885
   D50        2.49687   0.00891   0.04134   0.00000   0.01453   2.51140
   D51        1.97006  -0.00143  -0.11268   0.00000  -0.14317   1.82689
   D52       -1.50838   0.00241   0.03140   0.00000   0.03938  -1.46900
   D53        0.25277  -0.00754  -0.25911   0.00000  -0.26651  -0.01374
   D54        3.05751  -0.00371  -0.11503   0.00000  -0.08396   2.97356
   D55       -2.50465   0.00297  -0.05369   0.00000  -0.08711  -2.59176
   D56        0.30009   0.00680   0.09039   0.00000   0.09544   0.39553
   D57       -0.01318   0.01504   0.14909   0.00000   0.15450   0.14132
   D58       -2.74056   0.00125   0.02495   0.00000   0.00119  -2.73936
   D59       -2.91766   0.00899   0.04312   0.00000   0.04474  -2.87292
   D60        0.17432  -0.01050  -0.09393   0.00000  -0.08849   0.08583
   D61        1.73301  -0.00103  -0.00997   0.00000  -0.00230   1.73070
   D62       -0.56002  -0.00282   0.00546   0.00000   0.00447  -0.55555
   D63        2.13234   0.01741   0.19729   0.00000   0.19829   2.33063
   D64       -0.23793  -0.00235  -0.03217   0.00000  -0.02928  -0.26721
   D65       -2.13749  -0.01287  -0.17968   0.00000  -0.17407  -2.31156
   D66        0.57985   0.01328   0.23941   0.00000   0.26584   0.84569
   D67       -1.31971   0.00276   0.09190   0.00000   0.12105  -1.19866
   D68        2.55984   0.00424   0.24483   0.00000   0.19631   2.75616
   D69        0.66028  -0.00628   0.09732   0.00000   0.05152   0.71181
         Item               Value     Threshold  Converged?
 Maximum Force            0.048887     0.000450     NO 
 RMS     Force            0.010232     0.000300     NO 
 Maximum Displacement     1.139429     0.001800     NO 
 RMS     Displacement     0.318346     0.001200     NO 
 Predicted change in Energy=-1.023203D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 12:33:12 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.263645    0.842941    2.752538
      2          6           0       -3.975118    0.581712    1.435937
      3          1           0       -2.510387    0.088074    2.952098
      4          1           0       -3.966825    0.785828    3.572947
      5          1           0       -2.800056    1.823851    2.777846
      6          6           0       -3.074200    0.615123    0.214439
      7          8           0       -3.549117    0.740156   -0.897514
      8          8           0       -1.780045    0.553266    0.338994
      9          1           0       -1.494824    0.450202    1.246238
     10          7           0       -5.066070    1.540390    1.110632
     11          1           0       -4.423256   -0.404466    1.473666
     12          1           0       -5.835513    0.895555    0.971346
     13          1           0       -5.399008    2.046849    1.905952
     14          1           0       -5.268711    5.002803   -1.952969
     15          6           0       -5.927803    4.412846   -2.416749
     16          1           0       -7.741905    5.718698   -2.525390
     17          1           0       -6.183507    6.465611   -3.044359
     18          6           0       -6.792909    5.580171   -3.025007
     19          1           0       -7.049000    3.814389   -2.073834
     20          8           0       -4.502386    2.607217   -2.854282
     21          6           0       -5.005415    3.613146   -3.285667
     22          7           0       -6.490392    3.556212   -1.309426
     23          1           0       -7.333259    3.514491   -0.791586
     24          8           0       -5.004144    3.874015   -4.558357
     25          1           0       -7.095769    5.402035   -4.054093
     26          1           0       -5.832270    4.159389   -4.901034
     27         29           0       -5.166572    1.960166   -1.048503
     28         17           0       -6.667844    0.332237   -1.022142
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519169   0.000000
     3  H    1.084918   2.165147   0.000000
     4  H    1.082032   2.146753   1.730181   0.000000
     5  H    1.085237   2.173569   1.768388   1.752435   0.000000
     6  C    2.555336   1.518166   2.844371   3.479296   2.847320
     7  O    3.662641   2.377304   4.040258   4.490166   3.904325
     8  O    2.847837   2.454066   2.752837   3.910824   2.933054
     9  H    2.356250   2.491012   2.018034   3.411306   2.436465
    10  N    2.535946   1.488308   3.468679   2.800125   2.827502
    11  H    2.129844   1.083881   2.467271   2.456036   3.049764
    12  H    3.128884   1.943041   3.953715   3.205053   3.652283
    13  H    2.593430   2.096427   3.643537   2.533811   2.750360
    14  H    6.592916   5.718752   7.471453   7.072026   6.211329
    15  C    6.823744   5.773539   7.694602   7.271668   6.593141
    16  H    8.466660   7.501294   9.437986   8.704835   8.228974
    17  H    8.587435   7.718181   9.493277   8.997909   8.178738
    18  C    8.262995   7.268051   9.177631   8.631656   7.982851
    19  H    6.815591   5.676041   7.729452   7.110424   6.749412
    20  O    6.006961   4.773538   6.635374   6.701758   5.935693
    21  C    6.867875   5.704791   7.586897   7.490860   6.695623
    22  N    5.854339   4.765635   6.784469   6.154754   5.772820
    23  H    6.021607   4.983991   7.001114   6.150417   6.012407
    24  O    8.103452   6.915903   8.772634   8.759625   7.929757
    25  H    9.044376   7.944458   9.917189   9.448355   8.827907
    26  H    8.727762   7.510392   9.448925   9.309627   8.579875
    27  Cu   4.395138   3.080932   5.154111   4.916937   4.501103
    28  Cl   5.108581   3.654472   5.756618   5.349402   5.623576
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.215573   0.000000
     8  O    1.301606   2.166448   0.000000
     9  H    1.893736   2.983264   0.956590   0.000000
    10  N    2.372093   2.640866   3.516788   3.736401   0.000000
    11  H    2.108357   2.774306   3.031715   3.059068   2.080256
    12  H    2.876873   2.957092   4.118719   4.372125   1.013536
    13  H    3.211820   3.604021   4.216995   4.269328   0.999941
    14  H    5.363327   4.716052   6.101006   6.723342   4.627637
    15  C    5.430368   4.631940   6.300347   6.983646   4.629903
    16  H    7.439126   6.709346   8.392268   9.000458   6.151342
    17  H    7.383479   6.658062   8.111313   8.750893   6.539911
    18  C    6.998179   6.202754   7.855895   8.522313   6.033682
    19  H    5.592005   4.804562   6.649703   7.293113   4.386788
    20  O    3.927493   2.867679   4.671924   5.523804   4.144443
    21  C    4.996846   4.009756   5.736205   6.547260   4.860807
    22  N    4.758417   4.092791   5.824289   6.413612   3.456721
    23  H    5.249572   4.693388   6.394158   6.901443   3.557479
    24  O    6.092999   5.033880   6.738415   7.598101   6.130830
    25  H    7.570199   6.654010   8.430107   9.164319   6.760649
    26  H    6.807116   5.738651   7.542052   8.388114   6.601996
    27  Cu   2.789657   2.031597   3.920853   4.585582   2.201858
    28  Cl   3.810963   3.147760   5.078595   5.649743   2.928147
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.984149   0.000000
    13  H    2.673558   1.545802   0.000000
    14  H    6.457181   5.073694   4.862706   0.000000
    15  C    6.372243   4.884572   4.956138   0.998771   0.000000
    16  H    8.031128   6.254934   6.213568   2.637586   2.237860
    17  H    8.408864   6.875501   6.681802   2.041517   2.161741
    18  C    7.852974   6.231619   6.224281   1.950845   1.575130
    19  H    6.105573   4.389221   4.656754   2.143914   1.316368
    20  O    5.273294   4.398005   4.876245   2.671788   2.341697
    21  C    6.255506   5.118253   5.437012   1.943336   1.498445
    22  N    5.263613   3.565093   3.715905   1.999819   1.508804
    23  H    5.381237   3.494281   3.629326   2.797542   2.328842
    24  O    7.418095   6.335615   6.729170   2.851701   2.393735
    25  H    8.450675   6.866706   7.046872   2.812872   2.241325
    26  H    7.965607   6.718443   7.140419   3.117696   2.499008
    27  Cu   3.536289   2.379216   2.964851   3.175867   2.909846
    28  Cl   3.436563   2.232509   3.622647   4.963689   4.375381
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.804387   0.000000
    18  C    1.081388   1.075057   0.000000
    19  H    2.076153   2.952961   2.021955   0.000000
    20  O    4.503772   4.213016   3.756873   2.924312   0.000000
    21  C    3.535498   3.095592   2.670630   2.384382   1.204584
    22  N    2.778704   3.401290   2.670420   0.981334   2.690602
    23  H    2.834007   3.886647   3.089852   1.347183   3.618246
    24  O    3.877002   3.224819   2.908919   3.218361   2.181836
    25  H    1.689586   1.727130   1.087417   2.538550   3.997022
    26  H    3.423716   2.981487   2.541835   3.097179   2.892580
    27  Cu   4.789581   5.031564   4.433506   2.834251   2.029940
    28  Cl   5.694499   6.476282   5.618535   3.657420   3.636135
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.472635   0.000000
    23  H    3.413067   0.990114   0.000000
    24  O    1.299151   3.586848   4.443264   0.000000
    25  H    2.856604   3.362549   3.776662   2.638944   0.000000
    26  H    1.895121   3.700891   4.422265   0.940563   1.964156
    27  Cu   2.786254   2.089962   2.678892   4.001034   4.960023
    28  Cl   4.318747   3.241611   3.259245   5.274174   5.922728
                   26         27         28
    26  H    0.000000
    27  Cu   4.485725   0.000000
    28  Cl   5.512811   2.214648   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.79D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.050597   -0.018203   -1.455907
      2          6           0       -2.989806   -0.256505   -0.394866
      3          1           0       -4.933079    0.451941   -1.034910
      4          1           0       -4.383756   -0.961930   -1.867220
      5          1           0       -3.679263    0.590173   -2.274277
      6          6           0       -2.465824    1.004828    0.267938
      7          8           0       -1.417876    0.986880    0.883651
      8          8           0       -3.105278    2.132732    0.153449
      9          1           0       -3.920197    2.053610   -0.341233
     10          7           0       -1.764801   -0.951139   -0.876435
     11          1           0       -3.414917   -0.873999    0.387936
     12          1           0       -1.737233   -1.732975   -0.232053
     13          1           0       -1.897972   -1.436316   -1.740582
     14          1           0        2.506039    0.625114   -1.707327
     15          6           0        2.751064    0.069413   -0.914420
     16          1           0        4.313970   -1.294808   -1.753614
     17          1           0        4.497133    0.460931   -2.127302
     18          6           0        4.208141   -0.277783   -1.401676
     19          1           0        2.605077   -1.195057   -0.578817
     20          8           0        1.436498    1.172118    0.679160
     21          6           0        2.530024    1.062053    0.186099
     22          7           0        1.691507   -1.004267   -0.882140
     23          1           0        1.636767   -1.966116   -1.110555
     24          8           0        3.581420    1.563160    0.761645
     25          1           0        4.951689   -0.227231   -0.609807
     26          1           0        4.320204    0.982508    0.802873
     27         29           0        0.046446   -0.199413    0.124800
     28         17           0       -0.326733   -1.902763    1.490085
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8860209      0.3014983      0.2787710
 Leave Link  202 at Thu Jul 22 12:33:12 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.9494522246 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 12:33:12 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.43D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 12:33:13 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 12:33:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.988686   -0.149718    0.007985    0.004653 Ang= -17.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7547 S= 0.5024
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.87155186610    
 Leave Link  401 at Thu Jul 22 12:33:16 2021, MaxMem=  4294967296 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2746.94247005966    
 DIIS: error= 1.61D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.94247005966     IErMin= 1 ErrMin= 1.61D-02
 ErrMax= 1.61D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D+00 BMatP= 1.28D+00
 IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.06D-02 MaxDP=1.35D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.47D-02    CP:  1.31D+00
 E= -2744.04303964252     Delta-E=        2.899430417131 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.17D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.94247005966     IErMin= 1 ErrMin= 1.61D-02
 ErrMax= 8.17D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D+01 BMatP= 1.28D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.950D+00 0.496D-01
 Coeff:      0.950D+00 0.496D-01
 Gap=     0.044 Goal=   None    Shift=    0.000
 Gap=     0.171 Goal=   None    Shift=    0.000
 RMSDP=1.31D-01 MaxDP=2.51D+01 DE= 2.90D+00 OVMax= 4.24D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.70D-02    CP:  9.09D-01  1.29D-01
 E= -2747.21690208174     Delta-E=       -3.173862439214 Rises=F Damp=F
 DIIS: error= 9.24D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.21690208174     IErMin= 3 ErrMin= 9.24D-03
 ErrMax= 9.24D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-01 BMatP= 1.28D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-01 0.756D-01 0.892D+00
 Coeff:      0.322D-01 0.756D-01 0.892D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.248 Goal=   None    Shift=    0.000
 RMSDP=5.99D-03 MaxDP=4.34D-01 DE=-3.17D+00 OVMax= 5.21D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.47D-03    CP:  9.29D-01  1.45D-01  9.18D-01
 E= -2747.25199526691     Delta-E=       -0.035093185174 Rises=F Damp=F
 DIIS: error= 2.01D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.25199526691     IErMin= 4 ErrMin= 2.01D-03
 ErrMax= 2.01D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-02 BMatP= 2.90D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-01 0.160D-01 0.249D+00 0.762D+00
 Coeff:     -0.270D-01 0.160D-01 0.249D+00 0.762D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.26D-03 MaxDP=3.29D-01 DE=-3.51D-02 OVMax= 2.12D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.11D-03    CP:  9.05D-01  1.59D-01  9.64D-01  9.38D-01
 E= -2747.25643757454     Delta-E=       -0.004442307629 Rises=F Damp=F
 DIIS: error= 1.06D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.25643757454     IErMin= 5 ErrMin= 1.06D-03
 ErrMax= 1.06D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.27D-03 BMatP= 2.42D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.970D-02-0.178D-02 0.449D-01 0.331D+00 0.635D+00
 Coeff:     -0.970D-02-0.178D-02 0.449D-01 0.331D+00 0.635D+00
 Gap=     0.276 Goal=   None    Shift=    0.000
 Gap=     0.248 Goal=   None    Shift=    0.000
 RMSDP=1.43D-03 MaxDP=1.85D-01 DE=-4.44D-03 OVMax= 1.60D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.84D-04    CP:  9.15D-01  1.51D-01  9.75D-01  1.00D+00  7.89D-01
 E= -2747.25781298570     Delta-E=       -0.001375411155 Rises=F Damp=F
 DIIS: error= 4.31D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.25781298570     IErMin= 6 ErrMin= 4.31D-04
 ErrMax= 4.31D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.53D-04 BMatP= 6.27D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-02-0.182D-02 0.289D-01 0.464D-01 0.167D+00 0.764D+00
 Coeff:     -0.407D-02-0.182D-02 0.289D-01 0.464D-01 0.167D+00 0.764D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 Gap=     0.248 Goal=   None    Shift=    0.000
 RMSDP=4.61D-04 MaxDP=4.40D-02 DE=-1.38D-03 OVMax= 9.59D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.54D-04    CP:  9.13D-01  1.52D-01  9.85D-01  9.71D-01  8.07D-01
                    CP:  1.11D+00
 E= -2747.25808580607     Delta-E=       -0.000272820375 Rises=F Damp=F
 DIIS: error= 2.51D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.25808580607     IErMin= 7 ErrMin= 2.51D-04
 ErrMax= 2.51D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-04 BMatP= 9.53D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.898D-03-0.644D-03 0.151D-01-0.641D-01-0.104D+00 0.312D+00
 Coeff-Com:  0.842D+00
 Coeff:     -0.898D-03-0.644D-03 0.151D-01-0.641D-01-0.104D+00 0.312D+00
 Coeff:      0.842D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.248 Goal=   None    Shift=    0.000
 RMSDP=3.68D-04 MaxDP=4.43D-02 DE=-2.73D-04 OVMax= 1.11D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.63D-04    CP:  9.13D-01  1.52D-01  9.92D-01  9.45D-01  7.91D-01
                    CP:  1.29D+00  1.61D+00
 E= -2747.25826005067     Delta-E=       -0.000174244603 Rises=F Damp=F
 DIIS: error= 2.18D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.25826005067     IErMin= 8 ErrMin= 2.18D-04
 ErrMax= 2.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.85D-05 BMatP= 3.06D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-03-0.467D-04 0.371D-02-0.355D-01-0.767D-01-0.439D-01
 Coeff-Com:  0.329D+00 0.824D+00
 Coeff:      0.263D-03-0.467D-04 0.371D-02-0.355D-01-0.767D-01-0.439D-01
 Coeff:      0.329D+00 0.824D+00
 Gap=     0.276 Goal=   None    Shift=    0.000
 Gap=     0.249 Goal=   None    Shift=    0.000
 RMSDP=2.66D-04 MaxDP=2.94D-02 DE=-1.74D-04 OVMax= 9.16D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.68D-05    CP:  9.13D-01  1.52D-01  9.97D-01  9.38D-01  7.72D-01
                    CP:  1.46D+00  2.03D+00  1.69D+00
 E= -2747.25837164709     Delta-E=       -0.000111596415 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.25837164709     IErMin= 9 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-05 BMatP= 8.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-03 0.720D-04-0.773D-03 0.684D-02 0.789D-02-0.105D+00
 Coeff-Com: -0.156D+00 0.229D+00 0.102D+01
 Coeff:      0.175D-03 0.720D-04-0.773D-03 0.684D-02 0.789D-02-0.105D+00
 Coeff:     -0.156D+00 0.229D+00 0.102D+01
 Gap=     0.275 Goal=   None    Shift=    0.000
 Gap=     0.249 Goal=   None    Shift=    0.000
 RMSDP=2.61D-04 MaxDP=3.03D-02 DE=-1.12D-04 OVMax= 9.46D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.17D-05    CP:  9.13D-01  1.53D-01  1.00D+00  9.31D-01  7.64D-01
                    CP:  1.60D+00  2.51D+00  2.34D+00  2.00D+00
 E= -2747.25848452771     Delta-E=       -0.000112880624 Rises=F Damp=F
 DIIS: error= 1.84D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.25848452771     IErMin=10 ErrMin= 1.84D-04
 ErrMax= 1.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.16D-05 BMatP= 5.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03 0.788D-05 0.186D-02 0.995D-02 0.249D-01 0.271D-01
 Coeff-Com: -0.141D+00-0.464D+00-0.366D-01 0.158D+01
 Coeff:     -0.195D-03 0.788D-05 0.186D-02 0.995D-02 0.249D-01 0.271D-01
 Coeff:     -0.141D+00-0.464D+00-0.366D-01 0.158D+01
 Gap=     0.274 Goal=   None    Shift=    0.000
 Gap=     0.249 Goal=   None    Shift=    0.000
 RMSDP=3.78D-04 MaxDP=4.39D-02 DE=-1.13D-04 OVMax= 1.34D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  9.13D-01  1.54D-01  1.01D+00  9.20D-01  7.52D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2747.25864740457     Delta-E=       -0.000162876858 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.25864740457     IErMin=11 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-05 BMatP= 4.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.394D-03-0.108D-03 0.198D-02-0.267D-02 0.442D-02 0.121D+00
 Coeff-Com:  0.123D+00-0.365D+00-0.104D+01 0.475D+00 0.168D+01
 Coeff:     -0.394D-03-0.108D-03 0.198D-02-0.267D-02 0.442D-02 0.121D+00
 Coeff:      0.123D+00-0.365D+00-0.104D+01 0.475D+00 0.168D+01
 Gap=     0.273 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=5.14D-04 MaxDP=5.47D-02 DE=-1.63D-04 OVMax= 1.92D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  9.14D-01  1.56D-01  1.01D+00  9.12D-01  7.41D-01
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.25885975658     Delta-E=       -0.000212352008 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.25885975658     IErMin=12 ErrMin= 1.45D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-05 BMatP= 3.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-03-0.680D-04-0.838D-03-0.138D-01-0.248D-01 0.664D-01
 Coeff-Com:  0.312D+00 0.411D+00-0.752D+00-0.195D+01 0.138D+01 0.157D+01
 Coeff:     -0.209D-03-0.680D-04-0.838D-03-0.138D-01-0.248D-01 0.664D-01
 Coeff:      0.312D+00 0.411D+00-0.752D+00-0.195D+01 0.138D+01 0.157D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=7.48D-04 MaxDP=8.56D-02 DE=-2.12D-04 OVMax= 2.89D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.52D-04    CP:  9.14D-01  1.60D-01  1.02D+00  9.07D-01  7.40D-01
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.25909527353     Delta-E=       -0.000235516946 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.25909527353     IErMin=13 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-05 BMatP= 2.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-04-0.235D-04-0.124D-02-0.188D-02-0.953D-02-0.449D-01
 Coeff-Com:  0.947D-01 0.489D+00 0.276D+00-0.143D+01-0.214D+00 0.854D+00
 Coeff-Com:  0.987D+00
 Coeff:     -0.349D-04-0.235D-04-0.124D-02-0.188D-02-0.953D-02-0.449D-01
 Coeff:      0.947D-01 0.489D+00 0.276D+00-0.143D+01-0.214D+00 0.854D+00
 Coeff:      0.987D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=3.60D-04 MaxDP=4.91D-02 DE=-2.36D-04 OVMax= 1.40D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.80D-04    CP:  9.14D-01  1.61D-01  1.02D+00  9.09D-01  7.50D-01
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.03D+00
 E= -2747.25917107783     Delta-E=       -0.000075804302 Rises=F Damp=F
 DIIS: error= 8.24D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.25917107783     IErMin=14 ErrMin= 8.24D-05
 ErrMax= 8.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-06 BMatP= 1.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03-0.394D-04 0.166D-02 0.559D-02 0.109D-01-0.951D-02
 Coeff-Com: -0.820D-01-0.148D+00 0.143D+00 0.582D+00-0.213D+00-0.574D+00
 Coeff-Com: -0.372D+00 0.166D+01
 Coeff:     -0.105D-03-0.394D-04 0.166D-02 0.559D-02 0.109D-01-0.951D-02
 Coeff:     -0.820D-01-0.148D+00 0.143D+00 0.582D+00-0.213D+00-0.574D+00
 Coeff:     -0.372D+00 0.166D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=2.48D-04 MaxDP=3.38D-02 DE=-7.58D-05 OVMax= 9.58D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.34D-05    CP:  9.14D-01  1.63D-01  1.03D+00  9.10D-01  7.62D-01
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.70D+00  1.69D+00
 E= -2747.25920599964     Delta-E=       -0.000034921817 Rises=F Damp=F
 DIIS: error= 5.92D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.25920599964     IErMin=15 ErrMin= 5.92D-05
 ErrMax= 5.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.62D-06 BMatP= 5.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-04-0.327D-05 0.994D-03 0.645D-03 0.348D-02 0.103D-01
 Coeff-Com: -0.301D-01-0.113D+00-0.558D-01 0.318D+00 0.592D-01-0.294D+00
 Coeff-Com: -0.359D+00 0.468D+00 0.991D+00
 Coeff:     -0.581D-04-0.327D-05 0.994D-03 0.645D-03 0.348D-02 0.103D-01
 Coeff:     -0.301D-01-0.113D+00-0.558D-01 0.318D+00 0.592D-01-0.294D+00
 Coeff:     -0.359D+00 0.468D+00 0.991D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=2.00D-04 MaxDP=3.15D-02 DE=-3.49D-05 OVMax= 7.80D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.43D-05    CP:  9.14D-01  1.63D-01  1.03D+00  9.13D-01  7.67D-01
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.11D+00
 E= -2747.25922181338     Delta-E=       -0.000015813734 Rises=F Damp=F
 DIIS: error= 6.11D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.25922181338     IErMin=15 ErrMin= 5.92D-05
 ErrMax= 6.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-06 BMatP= 2.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-04-0.101D-04 0.450D-03-0.259D-03-0.114D-02 0.611D-03
 Coeff-Com:  0.986D-04 0.573D-04 0.177D-01-0.184D-01 0.294D-01 0.295D-01
 Coeff-Com: -0.235D-01-0.301D+00 0.151D-01 0.125D+01
 Coeff:     -0.225D-04-0.101D-04 0.450D-03-0.259D-03-0.114D-02 0.611D-03
 Coeff:      0.986D-04 0.573D-04 0.177D-01-0.184D-01 0.294D-01 0.295D-01
 Coeff:     -0.235D-01-0.301D+00 0.151D-01 0.125D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=8.56D-05 MaxDP=1.58D-02 DE=-1.58D-05 OVMax= 2.55D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  9.15D-01  1.63D-01  1.03D+00  9.15D-01  7.72D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  1.55D+00
                    CP:  1.74D+00
 E= -2747.25922885985     Delta-E=       -0.000007046477 Rises=F Damp=F
 DIIS: error= 5.61D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.25922885985     IErMin=17 ErrMin= 5.61D-05
 ErrMax= 5.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-06 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.559D-04 0.845D-05-0.475D-03 0.266D-03-0.321D-02-0.279D-01
 Coeff-Com:  0.828D-02 0.158D+00 0.244D+00-0.386D+00-0.217D+00 0.275D+00
 Coeff-Com:  0.498D+00-0.505D+00-0.148D+01 0.503D+00 0.194D+01
 Coeff:      0.559D-04 0.845D-05-0.475D-03 0.266D-03-0.321D-02-0.279D-01
 Coeff:      0.828D-02 0.158D+00 0.244D+00-0.386D+00-0.217D+00 0.275D+00
 Coeff:      0.498D+00-0.505D+00-0.148D+01 0.503D+00 0.194D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.249 Goal=   None    Shift=    0.000
 RMSDP=1.59D-04 MaxDP=3.19D-02 DE=-7.05D-06 OVMax= 4.80D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.54D-05    CP:  9.15D-01  1.64D-01  1.03D+00  9.21D-01  7.81D-01
                    CP:  2.70D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  2.21D+00
                    CP:  3.00D+00  2.43D+00
 E= -2747.25924050135     Delta-E=       -0.000011641499 Rises=F Damp=F
 DIIS: error= 4.29D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.25924050135     IErMin=18 ErrMin= 4.29D-05
 ErrMax= 4.29D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-06 BMatP= 1.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.884D-04 0.109D-04-0.565D-03 0.157D-02 0.221D-02-0.366D-01
 Coeff-Com: -0.390D-01 0.890D-01 0.292D+00-0.121D+00-0.351D+00-0.633D-01
 Coeff-Com:  0.415D+00 0.534D+00-0.107D+01-0.130D+01 0.678D+00 0.197D+01
 Coeff:      0.884D-04 0.109D-04-0.565D-03 0.157D-02 0.221D-02-0.366D-01
 Coeff:     -0.390D-01 0.890D-01 0.292D+00-0.121D+00-0.351D+00-0.633D-01
 Coeff:      0.415D+00 0.534D+00-0.107D+01-0.130D+01 0.678D+00 0.197D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=2.59D-04 MaxDP=5.20D-02 DE=-1.16D-05 OVMax= 7.80D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.38D-04    CP:  9.17D-01  1.64D-01  1.04D+00  9.31D-01  7.93D-01
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.25925178290     Delta-E=       -0.000011281549 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.25925178290     IErMin=19 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.52D-07 BMatP= 1.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-05-0.651D-05 0.651D-03 0.970D-03 0.208D-02-0.445D-02
 Coeff-Com: -0.343D-01-0.766D-01 0.219D-01 0.242D+00-0.291D-01-0.217D+00
 Coeff-Com: -0.139D+00 0.459D+00 0.192D+00-0.675D+00-0.623D+00 0.711D+00
 Coeff-Com:  0.117D+01
 Coeff:      0.409D-05-0.651D-05 0.651D-03 0.970D-03 0.208D-02-0.445D-02
 Coeff:     -0.343D-01-0.766D-01 0.219D-01 0.242D+00-0.291D-01-0.217D+00
 Coeff:     -0.139D+00 0.459D+00 0.192D+00-0.675D+00-0.623D+00 0.711D+00
 Coeff:      0.117D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=3.16D-02 DE=-1.13D-05 OVMax= 4.62D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.62D-05    CP:  9.17D-01  1.64D-01  1.04D+00  9.36D-01  8.02D-01
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2747.25925454005     Delta-E=       -0.000002757153 Rises=F Damp=F
 DIIS: error= 5.61D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925454005     IErMin=20 ErrMin= 5.61D-06
 ErrMax= 5.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.02D-08 BMatP= 4.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-04-0.551D-05 0.336D-03 0.288D-03 0.122D-03 0.307D-02
 Coeff-Com: -0.913D-03-0.222D-01-0.240D-01 0.615D-01 0.300D-01-0.313D-01
 Coeff-Com: -0.883D-01 0.208D-01 0.156D+00 0.152D-01-0.184D+00-0.998D-01
 Coeff-Com:  0.273D+00 0.890D+00
 Coeff:     -0.249D-04-0.551D-05 0.336D-03 0.288D-03 0.122D-03 0.307D-02
 Coeff:     -0.913D-03-0.222D-01-0.240D-01 0.615D-01 0.300D-01-0.313D-01
 Coeff:     -0.883D-01 0.208D-01 0.156D+00 0.152D-01-0.184D+00-0.998D-01
 Coeff:      0.273D+00 0.890D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=2.94D-03 DE=-2.76D-06 OVMax= 6.01D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.25925464815     Delta-E=       -0.000000108091 Rises=F Damp=F
 DIIS: error= 4.63D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925464815     IErMin=20 ErrMin= 4.63D-06
 ErrMax= 4.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-08 BMatP= 5.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-06-0.115D-03-0.170D-03-0.298D-03-0.313D-04 0.429D-02
 Coeff-Com:  0.138D-01 0.218D-02-0.413D-01-0.508D-02 0.305D-01 0.302D-01
 Coeff-Com: -0.539D-01-0.184D-01 0.124D+00 0.583D-01-0.143D+00-0.192D+00
 Coeff-Com:  0.484D-01 0.114D+01
 Coeff:      0.450D-06-0.115D-03-0.170D-03-0.298D-03-0.313D-04 0.429D-02
 Coeff:      0.138D-01 0.218D-02-0.413D-01-0.508D-02 0.305D-01 0.302D-01
 Coeff:     -0.539D-01-0.184D-01 0.124D+00 0.583D-01-0.143D+00-0.192D+00
 Coeff:      0.484D-01 0.114D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.94D-03 DE=-1.08D-07 OVMax= 3.73D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  1.00D+00
 E= -2747.25925469163     Delta-E=       -0.000000043481 Rises=F Damp=F
 DIIS: error= 4.00D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925469163     IErMin=20 ErrMin= 4.00D-06
 ErrMax= 4.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-08 BMatP= 1.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.753D-04-0.633D-04 0.330D-05-0.308D-03 0.102D-02 0.578D-02
 Coeff-Com:  0.449D-02-0.182D-01-0.364D-02 0.112D-01 0.196D-01-0.208D-01
 Coeff-Com: -0.343D-01 0.235D-01 0.570D-01-0.904D-02-0.102D+00-0.139D+00
 Coeff-Com:  0.306D+00 0.898D+00
 Coeff:     -0.753D-04-0.633D-04 0.330D-05-0.308D-03 0.102D-02 0.578D-02
 Coeff:      0.449D-02-0.182D-01-0.364D-02 0.112D-01 0.196D-01-0.208D-01
 Coeff:     -0.343D-01 0.235D-01 0.570D-01-0.904D-02-0.102D+00-0.139D+00
 Coeff:      0.306D+00 0.898D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=2.79D-06 MaxDP=4.06D-04 DE=-4.35D-08 OVMax= 7.47D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.95D-06    CP:  1.00D+00  1.07D+00
 E= -2747.25925471035     Delta-E=       -0.000000018722 Rises=F Damp=F
 DIIS: error= 3.61D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925471035     IErMin=20 ErrMin= 3.61D-06
 ErrMax= 3.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.67D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D-05-0.949D-05-0.296D-03-0.561D-03-0.130D-02 0.112D-02
 Coeff-Com:  0.220D-02 0.234D-02-0.191D-02-0.304D-02 0.474D-02-0.656D-02
 Coeff-Com: -0.393D-01 0.548D-02 0.507D-01 0.356D-01-0.383D-01-0.423D+00
 Coeff-Com:  0.129D-01 0.140D+01
 Coeff:      0.972D-05-0.949D-05-0.296D-03-0.561D-03-0.130D-02 0.112D-02
 Coeff:      0.220D-02 0.234D-02-0.191D-02-0.304D-02 0.474D-02-0.656D-02
 Coeff:     -0.393D-01 0.548D-02 0.507D-01 0.356D-01-0.383D-01-0.423D+00
 Coeff:      0.129D-01 0.140D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=3.79D-06 MaxDP=5.27D-04 DE=-1.87D-08 OVMax= 1.13D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  1.00D+00  1.12D+00  2.47D+00
 E= -2747.25925473521     Delta-E=       -0.000000024860 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925473521     IErMin=20 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-09 BMatP= 7.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03-0.190D-03 0.192D-03-0.162D-03-0.751D-03-0.255D-03
 Coeff-Com:  0.350D-03 0.166D-03-0.691D-02 0.120D-01 0.245D-01-0.157D-01
 Coeff-Com: -0.377D-01-0.421D-03 0.627D-01 0.110D+00-0.353D+00-0.120D+01
 Coeff-Com:  0.358D+00 0.205D+01
 Coeff:     -0.124D-03-0.190D-03 0.192D-03-0.162D-03-0.751D-03-0.255D-03
 Coeff:      0.350D-03 0.166D-03-0.691D-02 0.120D-01 0.245D-01-0.157D-01
 Coeff:     -0.377D-01-0.421D-03 0.627D-01 0.110D+00-0.353D+00-0.120D+01
 Coeff:      0.358D+00 0.205D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=8.67D-06 MaxDP=1.11D-03 DE=-2.49D-08 OVMax= 2.67D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.30D-06    CP:  1.00D+00  1.33D+00  3.00D+00  3.00D+00
 E= -2747.25925477517     Delta-E=       -0.000000039961 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925477517     IErMin=20 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-09 BMatP= 5.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-03 0.727D-03 0.160D-02 0.257D-03-0.364D-02-0.737D-03
 Coeff-Com:  0.157D-02 0.458D-03-0.238D-02 0.393D-02 0.124D-01 0.183D-02
 Coeff-Com: -0.169D-01-0.213D-01 0.280D-01 0.231D+00-0.154D+00-0.867D+00
 Coeff-Com:  0.287D+00 0.150D+01
 Coeff:      0.147D-03 0.727D-03 0.160D-02 0.257D-03-0.364D-02-0.737D-03
 Coeff:      0.157D-02 0.458D-03-0.238D-02 0.393D-02 0.124D-01 0.183D-02
 Coeff:     -0.169D-01-0.213D-01 0.280D-01 0.231D+00-0.154D+00-0.867D+00
 Coeff:      0.287D+00 0.150D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=7.53D-06 MaxDP=1.10D-03 DE=-4.00D-08 OVMax= 1.66D-04

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  1.00D+00  1.25D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2747.25925479187     Delta-E=       -0.000000016699 Rises=F Damp=F
 DIIS: error= 7.98D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925479187     IErMin=20 ErrMin= 7.98D-07
 ErrMax= 7.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.42D-10 BMatP= 2.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-03-0.969D-04 0.442D-03-0.833D-03 0.119D-02 0.107D-02
 Coeff-Com:  0.291D-02-0.883D-02-0.123D-01 0.123D-01 0.164D-01-0.551D-02
 Coeff-Com: -0.233D-01-0.279D-01 0.135D+00 0.504D+00-0.192D+00-0.885D+00
 Coeff-Com:  0.147D+00 0.134D+01
 Coeff:     -0.187D-03-0.969D-04 0.442D-03-0.833D-03 0.119D-02 0.107D-02
 Coeff:      0.291D-02-0.883D-02-0.123D-01 0.123D-01 0.164D-01-0.551D-02
 Coeff:     -0.233D-01-0.279D-01 0.135D+00 0.504D+00-0.192D+00-0.885D+00
 Coeff:      0.147D+00 0.134D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=3.55D-06 MaxDP=5.06D-04 DE=-1.67D-08 OVMax= 1.13D-04

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.00D+00  1.28D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.72D+00
 E= -2747.25925479576     Delta-E=       -0.000000003888 Rises=F Damp=F
 DIIS: error= 2.66D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925479576     IErMin=20 ErrMin= 2.66D-07
 ErrMax= 2.66D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-10 BMatP= 7.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-04 0.232D-03 0.560D-04-0.215D-03-0.583D-04 0.142D-02
 Coeff-Com: -0.984D-03-0.482D-02 0.166D-02 0.325D-02 0.126D-03 0.140D-02
 Coeff-Com: -0.103D-01-0.416D-01 0.158D+00 0.198D+00-0.268D+00-0.375D+00
 Coeff-Com:  0.215D+00 0.112D+01
 Coeff:     -0.441D-04 0.232D-03 0.560D-04-0.215D-03-0.583D-04 0.142D-02
 Coeff:     -0.984D-03-0.482D-02 0.166D-02 0.325D-02 0.126D-03 0.140D-02
 Coeff:     -0.103D-01-0.416D-01 0.158D+00 0.198D+00-0.268D+00-0.375D+00
 Coeff:      0.215D+00 0.112D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.48D-04 DE=-3.89D-09 OVMax= 3.04D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.14D-07    CP:  1.00D+00  1.29D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.91D+00  8.41D-01
 E= -2747.25925479626     Delta-E=       -0.000000000507 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925479626     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.84D-11 BMatP= 2.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-04 0.371D-03-0.300D-03-0.404D-04-0.758D-03 0.562D-03
 Coeff-Com:  0.265D-02 0.109D-02-0.370D-02-0.343D-02 0.782D-02 0.112D-01
 Coeff-Com: -0.619D-01-0.111D+00 0.137D+00 0.186D+00-0.179D+00-0.338D+00
 Coeff-Com:  0.353D+00 0.999D+00
 Coeff:     -0.506D-04 0.371D-03-0.300D-03-0.404D-04-0.758D-03 0.562D-03
 Coeff:      0.265D-02 0.109D-02-0.370D-02-0.343D-02 0.782D-02 0.112D-01
 Coeff:     -0.619D-01-0.111D+00 0.137D+00 0.186D+00-0.179D+00-0.338D+00
 Coeff:      0.353D+00 0.999D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=5.81D-07 MaxDP=8.84D-05 DE=-5.07D-10 OVMax= 1.37D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00  1.31D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.95D+00  8.23D-01  1.31D+00
 E= -2747.25925479630     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 5.10D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925479630     IErMin=20 ErrMin= 5.10D-08
 ErrMax= 5.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-11 BMatP= 5.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-03-0.263D-03-0.403D-04-0.339D-03 0.754D-03 0.123D-02
 Coeff-Com: -0.394D-03-0.140D-02-0.855D-03 0.242D-02 0.613D-02-0.198D-01
 Coeff-Com: -0.790D-01 0.210D-01 0.140D+00-0.141D-02-0.216D+00-0.459D-01
 Coeff-Com:  0.450D+00 0.744D+00
 Coeff:      0.187D-03-0.263D-03-0.403D-04-0.339D-03 0.754D-03 0.123D-02
 Coeff:     -0.394D-03-0.140D-02-0.855D-03 0.242D-02 0.613D-02-0.198D-01
 Coeff:     -0.790D-01 0.210D-01 0.140D+00-0.141D-02-0.216D+00-0.459D-01
 Coeff:      0.450D+00 0.744D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=2.53D-05 DE=-3.82D-11 OVMax= 2.29D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.92D-08    CP:  1.00D+00  1.31D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.97D+00  8.12D-01  1.41D+00  1.21D+00
 E= -2747.25925479647     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 4.06D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925479647     IErMin=20 ErrMin= 4.06D-08
 ErrMax= 4.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.76D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.747D-05 0.772D-05-0.974D-05-0.831D-04 0.118D-04 0.214D-03
 Coeff-Com:  0.633D-03-0.119D-03-0.241D-02-0.336D-03 0.150D-01 0.241D-02
 Coeff-Com: -0.411D-01 0.152D-03 0.613D-01 0.949D-02-0.134D+00-0.100D+00
 Coeff-Com:  0.301D+00 0.887D+00
 Coeff:     -0.747D-05 0.772D-05-0.974D-05-0.831D-04 0.118D-04 0.214D-03
 Coeff:      0.633D-03-0.119D-03-0.241D-02-0.336D-03 0.150D-01 0.241D-02
 Coeff:     -0.411D-01 0.152D-03 0.613D-01 0.949D-02-0.134D+00-0.100D+00
 Coeff:      0.301D+00 0.887D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=6.22D-08 MaxDP=9.47D-06 DE=-1.66D-10 OVMax= 1.29D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.31D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.98D+00  8.06D-01  1.46D+00  1.29D+00  1.54D+00
 E= -2747.25925479647     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 3.55D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25925479647     IErMin=20 ErrMin= 3.55D-08
 ErrMax= 3.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-12 BMatP= 4.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04 0.173D-03-0.277D-03-0.554D-03 0.171D-03 0.788D-03
 Coeff-Com:  0.272D-03-0.148D-02-0.176D-02 0.104D-01 0.213D-01-0.202D-01
 Coeff-Com: -0.357D-01 0.226D-01 0.591D-01-0.349D-01-0.151D+00-0.749D-01
 Coeff-Com:  0.294D+00 0.912D+00
 Coeff:      0.175D-04 0.173D-03-0.277D-03-0.554D-03 0.171D-03 0.788D-03
 Coeff:      0.272D-03-0.148D-02-0.176D-02 0.104D-01 0.213D-01-0.202D-01
 Coeff:     -0.357D-01 0.226D-01 0.591D-01-0.349D-01-0.151D+00-0.749D-01
 Coeff:      0.294D+00 0.912D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=3.19D-06 DE=-3.64D-12 OVMax= 1.12D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.00D+00  1.32D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.98D+00  8.13D-01  1.46D+00  1.36D+00  1.71D+00
                    CP:  1.30D+00
 E= -2747.25925479638     Delta-E=        0.000000000092 Rises=F Damp=F
 DIIS: error= 3.23D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.25925479647     IErMin=20 ErrMin= 3.23D-08
 ErrMax= 3.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.29D-13 BMatP= 1.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.606D-05 0.836D-05 0.279D-04-0.256D-04-0.262D-03 0.833D-05
 Coeff-Com:  0.783D-03 0.264D-04-0.368D-02 0.141D-02 0.104D-01-0.395D-02
 Coeff-Com: -0.160D-01 0.351D-02 0.340D-01 0.150D-01-0.966D-01-0.226D+00
 Coeff-Com:  0.117D+00 0.116D+01
 Coeff:      0.606D-05 0.836D-05 0.279D-04-0.256D-04-0.262D-03 0.833D-05
 Coeff:      0.783D-03 0.264D-04-0.368D-02 0.141D-02 0.104D-01-0.395D-02
 Coeff:     -0.160D-01 0.351D-02 0.340D-01 0.150D-01-0.966D-01-0.226D+00
 Coeff:      0.117D+00 0.116D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=1.69D-06 DE= 9.19D-11 OVMax= 1.23D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  8.18D-09    CP:  1.00D+00  1.31D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.99D+00  8.13D-01  1.47D+00  1.38D+00  1.76D+00
                    CP:  1.49D+00  1.65D+00
 E= -2747.25925479643     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 2.70D-08 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.25925479647     IErMin=20 ErrMin= 2.70D-08
 ErrMax= 2.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.80D-13 BMatP= 8.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-04-0.931D-04-0.646D-05 0.372D-04-0.202D-04 0.297D-03
 Coeff-Com: -0.190D-03-0.396D-02-0.141D-02 0.953D-02 0.358D-02-0.119D-01
 Coeff-Com: -0.141D-01 0.236D-01 0.501D-01 0.781D-02-0.164D+00-0.405D+00
 Coeff-Com:  0.120D+00 0.139D+01
 Coeff:      0.354D-04-0.931D-04-0.646D-05 0.372D-04-0.202D-04 0.297D-03
 Coeff:     -0.190D-03-0.396D-02-0.141D-02 0.953D-02 0.358D-02-0.119D-01
 Coeff:     -0.141D-01 0.236D-01 0.501D-01 0.781D-02-0.164D+00-0.405D+00
 Coeff:      0.120D+00 0.139D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=1.63D-06 DE=-4.55D-11 OVMax= 1.75D-06

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  8.89D-09    CP:  1.00D+00  1.32D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.99D+00  8.20D-01  1.46D+00  1.38D+00  1.74D+00
                    CP:  1.58D+00  2.52D+00  1.74D+00
 E= -2747.25925479647     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.25925479647     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-13 BMatP= 5.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-04-0.579D-05 0.104D-03-0.739D-04-0.267D-03 0.474D-03
 Coeff-Com: -0.579D-04-0.691D-02-0.291D-02 0.129D-01 0.773D-02-0.183D-01
 Coeff-Com: -0.208D-01 0.223D-01 0.103D+00 0.137D+00-0.296D+00-0.101D+01
 Coeff-Com:  0.448D+00 0.163D+01
 Coeff:      0.439D-04-0.579D-05 0.104D-03-0.739D-04-0.267D-03 0.474D-03
 Coeff:     -0.579D-04-0.691D-02-0.291D-02 0.129D-01 0.773D-02-0.183D-01
 Coeff:     -0.208D-01 0.223D-01 0.103D+00 0.137D+00-0.296D+00-0.101D+01
 Coeff:      0.448D+00 0.163D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=3.55D-06 DE=-4.27D-11 OVMax= 2.41D-06

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  1.31D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.99D+00  8.22D-01  1.47D+00  1.41D+00  1.67D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2747.25925479644     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.25925479647     IErMin=20 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-13 BMatP= 3.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.724D-04 0.105D-03 0.202D-03-0.708D-03-0.354D-03 0.667D-02
 Coeff-Com:  0.584D-02-0.151D-01-0.103D-01 0.188D-01 0.250D-01-0.372D-01
 Coeff-Com: -0.792D-01 0.163D-01 0.272D+00 0.349D+00-0.600D+00-0.111D+01
 Coeff-Com:  0.588D+00 0.157D+01
 Coeff:     -0.724D-04 0.105D-03 0.202D-03-0.708D-03-0.354D-03 0.667D-02
 Coeff:      0.584D-02-0.151D-01-0.103D-01 0.188D-01 0.250D-01-0.372D-01
 Coeff:     -0.792D-01 0.163D-01 0.272D+00 0.349D+00-0.600D+00-0.111D+01
 Coeff:      0.588D+00 0.157D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=2.88D-08 MaxDP=4.27D-06 DE= 3.18D-11 OVMax= 2.65D-06

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.31D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.99D+00  8.18D-01  1.47D+00  1.45D+00  1.61D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
 E= -2747.25925479640     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 4.61D-09 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.25925479647     IErMin=20 ErrMin= 4.61D-09
 ErrMax= 4.61D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.70D-14 BMatP= 1.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04-0.149D-04-0.970D-04-0.812D-04 0.120D-02 0.164D-02
 Coeff-Com: -0.216D-02-0.320D-02 0.206D-02 0.651D-02-0.256D-02-0.166D-01
 Coeff-Com: -0.196D-01 0.130D-01 0.145D+00 0.161D+00-0.374D+00-0.325D+00
 Coeff-Com:  0.327D+00 0.109D+01
 Coeff:      0.158D-04-0.149D-04-0.970D-04-0.812D-04 0.120D-02 0.164D-02
 Coeff:     -0.216D-02-0.320D-02 0.206D-02 0.651D-02-0.256D-02-0.166D-01
 Coeff:     -0.196D-01 0.130D-01 0.145D+00 0.161D+00-0.374D+00-0.325D+00
 Coeff:      0.327D+00 0.109D+01
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=1.49D-06 DE= 3.37D-11 OVMax= 1.02D-06

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  5.94D-09    CP:  1.00D+00  1.31D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.99D+00  8.17D-01  1.47D+00  1.47D+00  1.62D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00
 E= -2747.25925479644     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.34D-09 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.25925479647     IErMin=20 ErrMin= 1.34D-09
 ErrMax= 1.34D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.51D-15 BMatP= 3.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-04 0.111D-03 0.351D-04-0.943D-03-0.213D-03 0.236D-02
 Coeff-Com:  0.255D-03-0.311D-02-0.217D-02 0.690D-02 0.990D-02-0.113D-01
 Coeff-Com: -0.539D-01-0.228D-01 0.201D+00 0.945D-01-0.251D+00-0.220D+00
 Coeff-Com:  0.366D+00 0.884D+00
 Coeff:     -0.340D-04 0.111D-03 0.351D-04-0.943D-03-0.213D-03 0.236D-02
 Coeff:      0.255D-03-0.311D-02-0.217D-02 0.690D-02 0.990D-02-0.113D-01
 Coeff:     -0.539D-01-0.228D-01 0.201D+00 0.945D-01-0.251D+00-0.220D+00
 Coeff:      0.366D+00 0.884D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=4.76D-09 MaxDP=7.89D-07 DE=-3.37D-11 OVMax= 2.81D-07

 SCF Done:  E(UBHandHLYP) =  -2747.25925480     A.U. after   37 cycles
            NFock= 37  Conv=0.48D-08     -V/T= 2.0027
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739783529123D+03 PE=-9.641504820478D+03 EE= 2.587512584334D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 12:38:16 2021, MaxMem=  4294967296 cpu:      4808.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13226178D+03


 **** Warning!!: The largest beta MO coefficient is  0.13273372D+03

 Leave Link  801 at Thu Jul 22 12:38:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 12:38:17 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 12:38:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 12:42:31 2021, MaxMem=  4294967296 cpu:      4018.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.27D+02 1.98D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+01 6.71D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-01 1.24D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-03 6.92D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.08D-05 7.54D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.21D-07 5.84D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.26D-09 5.99D-06.
     43 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-11 4.96D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-13 3.62D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.51D-15 4.52D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.95D-15 3.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   637 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      125.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 13:00:14 2021, MaxMem=  4294967296 cpu:     16992.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 13:00:14 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 13:00:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 13:03:44 2021, MaxMem=  4294967296 cpu:      3355.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.04679121D+00 2.57322816D-02-3.70456921D+00
 Polarizability= 1.55552261D+02-8.91722477D-01 1.14579555D+02
                 1.76653550D+00-2.06957316D+00 1.06365697D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001780415    0.003461725   -0.001563684
      2        6           0.004259325    0.012988560    0.003589023
      3        1           0.001145340   -0.001655474    0.000673183
      4        1          -0.001700524   -0.000236049    0.001382302
      5        1           0.000776817    0.001427664    0.000041245
      6        6           0.001157045    0.000236788   -0.000586239
      7        8           0.000002680    0.012791168   -0.001251671
      8        8           0.002033439   -0.006008845   -0.000071579
      9        1           0.001534171   -0.000978824    0.000822651
     10        7          -0.005453017   -0.020729015    0.011275291
     11        1           0.003527565   -0.004945307   -0.002691898
     12        1          -0.007866563    0.007633806   -0.010434882
     13        1           0.010401934    0.012094013    0.011363351
     14        1           0.058344521    0.044169318    0.039138649
     15        6           0.022921988    0.066744153    0.001766467
     16        1           0.003572757    0.004604297    0.010366071
     17        1          -0.002332685    0.006282600    0.005229747
     18        6          -0.007322955   -0.025960236   -0.022509424
     19        1          -0.081812387   -0.059331891   -0.040813289
     20        8           0.026777277    0.010565865    0.007253462
     21        6          -0.059829592   -0.039515800   -0.015460843
     22        7           0.041885882   -0.036052329   -0.007677400
     23        1          -0.008376918    0.026149327    0.034638261
     24        8           0.035206683   -0.003898200   -0.004602717
     25        1           0.000720872   -0.002811142   -0.001681122
     26        1          -0.013977037    0.014261602   -0.005249980
     27       29          -0.006604031   -0.008948909   -0.006541895
     28       17          -0.017212172   -0.012338865   -0.006403076
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.081812387 RMS     0.021979136
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 13:03:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.082765785 RMS     0.013352988
 Search for a local minimum.
 Step number   6 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13353D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01874  -0.00850  -0.00554  -0.00416  -0.00218
     Eigenvalues ---   -0.00170   0.00013   0.00178   0.00254   0.00376
     Eigenvalues ---    0.01287   0.01464   0.01843   0.01959   0.02399
     Eigenvalues ---    0.03308   0.03539   0.03683   0.04044   0.04175
     Eigenvalues ---    0.04254   0.04407   0.04760   0.04887   0.04950
     Eigenvalues ---    0.05082   0.05370   0.05527   0.05892   0.06355
     Eigenvalues ---    0.06475   0.06971   0.07096   0.10097   0.10506
     Eigenvalues ---    0.12192   0.12814   0.13153   0.13433   0.14039
     Eigenvalues ---    0.15101   0.15606   0.16564   0.16749   0.17194
     Eigenvalues ---    0.17289   0.19515   0.19693   0.20133   0.20443
     Eigenvalues ---    0.23359   0.24815   0.25781   0.27329   0.27808
     Eigenvalues ---    0.31049   0.35206   0.35439   0.36015   0.36216
     Eigenvalues ---    0.36434   0.36676   0.37306   0.37484   0.38734
     Eigenvalues ---    0.38759   0.41795   0.43800   0.50074   0.50897
     Eigenvalues ---    0.52911   0.55548   0.57346   0.57760   0.63765
     Eigenvalues ---    0.87553   0.88758   1.77475
 Eigenvalue     1 is  -1.87D-02 should be greater than     0.000000 Eigenvector:
                          D40       D42       D41       A36       D53
   1                    0.35959   0.30099   0.29637  -0.27963  -0.27777
                          R16       D51       D66       D55       D68
   1                    0.26575  -0.26388   0.25895  -0.24152   0.17733
 Eigenvalue     2 is  -8.50D-03 should be greater than     0.000000 Eigenvector:
                          D26       D22       D23       D27       D16
   1                   -0.46979   0.37197   0.34729  -0.31009  -0.20853
                          D17       D18       D19       D20       D21
   1                   -0.20687  -0.20686  -0.20520  -0.19554  -0.19388
 Eigenvalue     3 is  -5.54D-03 should be greater than     0.000000 Eigenvector:
                          D67       D53       D55       D51       A43
   1                   -0.35175  -0.32798  -0.31445  -0.30481   0.26979
                          D65       D68       D66       D40       A49
   1                   -0.25983   0.22212  -0.19336  -0.16173   0.16120
 Eigenvalue     4 is  -4.16D-03 should be greater than     0.000000 Eigenvector:
                          D69       A49       D65       D67       D27
   1                   -0.44103   0.33893  -0.31551  -0.25219   0.18745
                          D59       A52       D16       D18       D20
   1                   -0.18124  -0.17277   0.16398   0.16265   0.15978
 Eigenvalue     5 is  -2.18D-03 should be greater than     0.000000 Eigenvector:
                          D14       D15       D12       D13       D10
   1                    0.33360   0.32979   0.31085   0.30703   0.30191
                          D11       D22       D23       D20       D21
   1                    0.29809  -0.25351  -0.24958  -0.19059  -0.19021
 Eigenvalue     6 is  -1.70D-03 should be greater than     0.000000 Eigenvector:
                          D37       D39       D28       D30       D38
   1                    0.30515   0.30337   0.29108   0.28930   0.28874
                          D34       D36       D31       D33       D29
   1                    0.28411   0.28233   0.27727   0.27549   0.27467
 RFO step:  Lambda=-8.87999191D-02 EMin=-1.87373771D-02
 Quintic linear search produced a step of -0.04359.
 Iteration  1 RMS(Cart)=  0.14040962 RMS(Int)=  0.03429607
 Iteration  2 RMS(Cart)=  0.02955488 RMS(Int)=  0.01001229
 Iteration  3 RMS(Cart)=  0.00207699 RMS(Int)=  0.00973711
 Iteration  4 RMS(Cart)=  0.00003572 RMS(Int)=  0.00973706
 Iteration  5 RMS(Cart)=  0.00000077 RMS(Int)=  0.00973706
 ITry= 1 IFail=0 DXMaxC= 7.29D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87081   0.00025   0.00040   0.00148   0.00187   2.87269
    R2        2.05020   0.00207   0.00022   0.00388   0.00410   2.05430
    R3        2.04474   0.00217   0.00033   0.00455   0.00488   2.04962
    R4        2.05080   0.00162   0.00034   0.00275   0.00309   2.05389
    R5        2.86892   0.00878   0.00027   0.01035   0.01062   2.87954
    R6        2.81250  -0.00117  -0.00124  -0.00024  -0.00148   2.81102
    R7        2.04824   0.00295   0.00062   0.00612   0.00674   2.05498
    R8        2.29710   0.01542   0.00034   0.00130   0.00164   2.29874
    R9        2.45968   0.00395  -0.00027   0.00340   0.00313   2.46281
   R10        3.83916  -0.00232  -0.00006  -0.08938  -0.08944   3.74972
   R11        1.80769   0.00134  -0.00008   0.00137   0.00129   1.80899
   R12        1.91531   0.00255   0.00079   0.00624   0.00702   1.92233
   R13        1.88961   0.01170   0.00127   0.01574   0.01700   1.90662
   R14        1.88740   0.08277   0.01190   0.11890   0.13080   2.01820
   R15        2.97656  -0.00699  -0.00034  -0.04643  -0.04677   2.92979
   R16        2.48758   0.05286  -0.00481   0.46074   0.48078   2.96836
   R17        2.83165   0.01345   0.00208   0.02063   0.02018   2.85183
   R18        2.85123   0.01934   0.01305  -0.05153  -0.08349   2.76773
   R19        2.04353   0.00224   0.00024   0.00496   0.00520   2.04873
   R20        2.03156   0.00376   0.00048   0.00827   0.00875   2.04031
   R21        2.05492   0.00185   0.00020   0.00472   0.00492   2.05984
   R22        1.85445   0.03032   0.02483   0.01840   0.05773   1.91218
   R23        2.54581   0.01246   0.01033   0.03722   0.04834   2.59415
   R24        2.27633   0.00682  -0.00187   0.01206   0.01467   2.29100
   R25        3.83603   0.00273  -0.00552  -0.01178  -0.01168   3.82435
   R26        2.45504   0.01175   0.00026   0.01111   0.01137   2.46641
   R27        1.87104   0.01661  -0.00171   0.03454   0.03903   1.91007
   R28        3.94946  -0.00631  -0.00203  -0.03197  -0.03792   3.91154
   R29        1.77741   0.01855  -0.00044   0.02638   0.02594   1.80334
   R30        4.18508   0.02066  -0.00947   0.10714   0.09767   4.28275
    A1        1.94435   0.00020  -0.00021   0.00401   0.00380   1.94815
    A2        1.92163  -0.00069  -0.00001  -0.00389  -0.00390   1.91773
    A3        1.95594   0.00021  -0.00042  -0.00015  -0.00057   1.95538
    A4        1.84940   0.00003   0.00062  -0.00340  -0.00278   1.84662
    A5        1.90500   0.00001   0.00013  -0.00067  -0.00055   1.90445
    A6        1.88351   0.00024  -0.00006   0.00395   0.00390   1.88740
    A7        1.99940  -0.00408  -0.00133  -0.00757  -0.00869   1.99070
    A8        2.00640  -0.01734  -0.00234  -0.02827  -0.03057   1.97583
    A9        1.89644   0.00368  -0.00050   0.01211   0.01153   1.90797
   A10        1.81827   0.01629   0.00277   0.03612   0.03889   1.85716
   A11        1.86856  -0.00372   0.00036  -0.01159  -0.01125   1.85732
   A12        1.86566   0.00658   0.00132   0.00021   0.00160   1.86726
   A13        2.10182   0.03774   0.00195   0.01363   0.01557   2.11739
   A14        2.10829  -0.01923  -0.00049  -0.00427  -0.00476   2.10354
   A15        2.07246  -0.01843  -0.00143  -0.00947  -0.01090   2.06156
   A16        2.02729   0.05598   0.00061   0.05071   0.05132   2.07861
   A17        1.97397   0.00221   0.00249   0.00733   0.00983   1.98379
   A18        1.74843   0.02547  -0.00105   0.07061   0.07004   1.81847
   A19        1.97846  -0.01363  -0.00366  -0.03724  -0.04051   1.93795
   A20        1.75054   0.00252  -0.00442   0.04386   0.04055   1.79109
   A21        1.67498   0.00426  -0.00330   0.03998   0.03229   1.70727
   A22        2.35978   0.00702  -0.00344   0.16121   0.13590   2.49569
   A23        1.75005   0.00478   0.00013   0.02904   0.02630   1.77635
   A24        1.81381   0.00019  -0.00542   0.04809   0.05711   1.87093
   A25        1.54051  -0.00102   0.00160   0.05296   0.05639   1.59691
   A26        2.10560  -0.00146  -0.00401  -0.00845  -0.00613   2.09946
   A27        2.09368   0.00282   0.00916  -0.03565  -0.04318   2.05050
   A28        2.01831  -0.01182   0.00535  -0.21836  -0.20120   1.81711
   A29        1.93061  -0.00668  -0.00097  -0.02307  -0.02294   1.90767
   A30        1.98069  -0.00633   0.00277  -0.03191  -0.02888   1.95180
   A31        1.88179   0.00446   0.00412   0.02779   0.03188   1.91366
   A32        1.97906  -0.00180  -0.00728   0.01103   0.00346   1.98252
   A33        1.98260  -0.00356  -0.00111  -0.03484  -0.03547   1.94713
   A34        1.78626   0.00617   0.00060   0.02474   0.02535   1.81160
   A35        1.85018   0.00130  -0.00018   0.00411   0.00337   1.85355
   A36        2.12806  -0.02285  -0.00193  -0.31185  -0.30895   1.81911
   A37        2.03546   0.00022   0.00692  -0.02654  -0.02099   2.01447
   A38        2.08870  -0.00140  -0.00359   0.01146   0.00097   2.08968
   A39        2.05049   0.00899   0.00407   0.02257   0.02979   2.08028
   A40        2.11543  -0.00430  -0.00287  -0.01187  -0.01413   2.10130
   A41        2.38210  -0.00513  -0.00881   0.08573   0.04933   2.43143
   A42        1.86400   0.00122  -0.00108   0.01495   0.02643   1.89043
   A43        2.28992  -0.00223   0.00110  -0.20600  -0.24975   2.04017
   A44        2.02834   0.00492   0.00781  -0.08197  -0.06701   1.96133
   A45        2.00091   0.00051   0.00281  -0.00230   0.00051   2.00142
   A46        1.56783  -0.00446   0.00262   0.00470   0.01219   1.58002
   A47        1.66834   0.01146  -0.00252   0.03716   0.03355   1.70188
   A48        1.42303   0.00380   0.00015   0.00378  -0.00584   1.41718
   A49        2.05635   0.00307  -0.00676   0.04257   0.02517   2.08152
   A50        1.70465  -0.00472  -0.00429  -0.02340  -0.02097   1.68369
   A51        2.99086  -0.00066   0.00277   0.00848   0.00635   2.99721
   A52        3.32444   0.00704  -0.00581   0.01757   0.01672   3.34116
    D1       -1.07834   0.00294   0.00126   0.00359   0.00490  -1.07343
    D2        3.09920  -0.00203   0.00040  -0.01681  -0.01647   3.08273
    D3        1.01000  -0.00181   0.00055  -0.00741  -0.00687   1.00314
    D4       -3.12487   0.00321   0.00063   0.00779   0.00847  -3.11640
    D5        1.05266  -0.00176  -0.00024  -0.01261  -0.01290   1.03976
    D6       -1.03653  -0.00154  -0.00009  -0.00321  -0.00330  -1.03983
    D7        1.06178   0.00325   0.00097   0.00554   0.00657   1.06835
    D8       -1.04387  -0.00172   0.00011  -0.01486  -0.01480  -1.05867
    D9       -3.13306  -0.00150   0.00026  -0.00546  -0.00520  -3.13826
   D10       -2.83450  -0.00203  -0.00904   0.05491   0.04590  -2.78860
   D11        0.26901   0.00014  -0.00797   0.05111   0.04315   0.31217
   D12       -0.62776  -0.01454  -0.01086   0.04110   0.03030  -0.59746
   D13        2.47576  -0.01238  -0.00979   0.03730   0.02755   2.50331
   D14        1.34484  -0.00149  -0.00786   0.05257   0.04465   1.38949
   D15       -1.83483   0.00068  -0.00679   0.04877   0.04190  -1.79292
   D16       -2.17846  -0.00505  -0.00321   0.07565   0.07261  -2.10585
   D17       -0.32868   0.00633  -0.00945   0.14912   0.13920  -0.18947
   D18        1.90238  -0.00090  -0.00201   0.07632   0.07479   1.97717
   D19       -2.53103   0.01047  -0.00825   0.14980   0.14138  -2.38965
   D20       -0.07230  -0.00654  -0.00438   0.07340   0.06934  -0.00296
   D21        1.77748   0.00484  -0.01062   0.14687   0.13593   1.91341
   D22        0.63597  -0.02374  -0.00568  -0.21642  -0.22211   0.41387
   D23       -2.46832  -0.02581  -0.00674  -0.21280  -0.21954  -2.68786
   D24        0.04309  -0.00098  -0.00127   0.00847   0.00716   0.05025
   D25       -3.13595   0.00236  -0.00019   0.00523   0.00507  -3.13088
   D26        2.50167  -0.02450   0.00825   0.10494   0.11777   2.61945
   D27       -1.72297  -0.02134   0.00153   0.15008   0.14703  -1.57595
   D28       -1.84553   0.00254  -0.00043  -0.01810  -0.01823  -1.86375
   D29        0.36635  -0.00323   0.00426  -0.06513  -0.06086   0.30550
   D30        2.40911   0.00022   0.00211  -0.03558  -0.03315   2.37597
   D31        0.51572   0.00976  -0.00391   0.15306   0.13533   0.65105
   D32        2.72760   0.00399   0.00078   0.10603   0.09270   2.82030
   D33       -1.51283   0.00744  -0.00137   0.13558   0.12041  -1.39242
   D34        2.59315  -0.00551   0.00208  -0.07623  -0.06900   2.52416
   D35       -1.47815  -0.01129   0.00678  -0.12326  -0.11163  -1.58978
   D36        0.56461  -0.00783   0.00463  -0.09371  -0.08391   0.48069
   D37        0.07169   0.00644  -0.00742   0.05412   0.05543   0.12712
   D38        2.28357   0.00067  -0.00273   0.00709   0.01280   2.29637
   D39       -1.95686   0.00412  -0.00488   0.03664   0.04051  -1.91635
   D40       -0.41776   0.01001  -0.01388   0.37662   0.36824  -0.04953
   D41       -2.10600   0.00436  -0.01064   0.25200   0.22187  -1.88413
   D42        2.02276   0.00991  -0.00869   0.29356   0.25064   2.27340
   D43        1.52767  -0.00622   0.00136   0.01823   0.02245   1.55012
   D44       -1.86527   0.00733  -0.00683   0.11210   0.10912  -1.75615
   D45       -2.95246   0.00156  -0.00355   0.08266   0.07683  -2.87562
   D46       -0.06221   0.01511  -0.01173   0.17654   0.16350   0.10129
   D47       -1.13382  -0.00939  -0.00049  -0.01234   0.00799  -1.12584
   D48        1.75643   0.00416  -0.00867   0.08153   0.09465   1.85108
   D49       -0.37885  -0.00648   0.00755  -0.04140  -0.04573  -0.42458
   D50        2.51140   0.00707  -0.00063   0.05247   0.04094   2.55234
   D51        1.82689  -0.00668   0.00624  -0.15645  -0.15390   1.67299
   D52       -1.46900   0.00284  -0.00172  -0.00198   0.00267  -1.46633
   D53       -0.01374  -0.01321   0.01162  -0.22271  -0.21143  -0.22516
   D54        2.97356  -0.00368   0.00366  -0.06824  -0.05486   2.91870
   D55       -2.59176  -0.00367   0.00380  -0.10968  -0.10627  -2.69804
   D56        0.39553   0.00585  -0.00416   0.04479   0.05030   0.44583
   D57        0.14132   0.00526  -0.00673   0.01434   0.01889   0.16021
   D58       -2.73936  -0.01077  -0.00005  -0.08833  -0.07533  -2.81469
   D59       -2.87292   0.00690  -0.00195   0.02773   0.02212  -2.85080
   D60        0.08583  -0.00014   0.00386   0.01016   0.00540   0.09123
   D61        1.73070  -0.00387   0.00010  -0.01915  -0.02475   1.70596
   D62       -0.55555   0.00020  -0.00019   0.04475   0.04505  -0.51051
   D63        2.33063   0.01445  -0.00864   0.14379   0.13466   2.46529
   D64       -0.26721  -0.00405   0.00128  -0.03719  -0.03974  -0.30695
   D65       -2.31156  -0.00792   0.00759  -0.08292  -0.06712  -2.37868
   D66        0.84569   0.02128  -0.01159   0.35684   0.30620   1.15190
   D67       -1.19866   0.01742  -0.00528   0.31110   0.27883  -0.91983
   D68        2.75616   0.00229  -0.00856   0.09630   0.08009   2.83625
   D69        0.71181  -0.00157  -0.00225   0.05056   0.05271   0.76452
         Item               Value     Threshold  Converged?
 Maximum Force            0.082766     0.000450     NO 
 RMS     Force            0.013353     0.000300     NO 
 Maximum Displacement     0.729263     0.001800     NO 
 RMS     Displacement     0.157715     0.001200     NO 
 Predicted change in Energy=-9.725375D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 13:03:44 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.274533    0.808900    2.749886
      2          6           0       -4.004831    0.657543    1.425257
      3          1           0       -2.612814   -0.032181    2.940852
      4          1           0       -3.988649    0.814194    3.566216
      5          1           0       -2.700812    1.730850    2.796188
      6          6           0       -3.085178    0.603681    0.211474
      7          8           0       -3.498442    0.847859   -0.906257
      8          8           0       -1.817387    0.336848    0.352908
      9          1           0       -1.563446    0.145441    1.255820
     10          7           0       -4.980038    1.750320    1.165366
     11          1           0       -4.565221   -0.274393    1.427841
     12          1           0       -5.871977    1.270831    1.068739
     13          1           0       -5.120896    2.313817    1.990342
     14          1           0       -5.259443    5.096098   -1.904443
     15          6           0       -5.924955    4.426762   -2.404120
     16          1           0       -7.837526    5.505880   -2.485786
     17          1           0       -6.407141    6.457675   -2.985324
     18          6           0       -6.883719    5.488988   -3.000884
     19          1           0       -7.113810    3.428479   -2.164479
     20          8           0       -4.440217    2.660082   -2.890175
     21          6           0       -4.979889    3.665024   -3.300817
     22          7           0       -6.467977    3.519319   -1.390813
     23          1           0       -7.284739    3.428134   -0.802397
     24          8           0       -4.898181    3.990128   -4.562203
     25          1           0       -7.152755    5.299076   -4.039970
     26          1           0       -5.698124    4.356404   -4.931798
     27         29           0       -5.118869    1.974609   -1.111083
     28         17           0       -6.648383    0.302542   -1.078621
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520160   0.000000
     3  H    1.087087   2.170359   0.000000
     4  H    1.084613   2.146744   1.732153   0.000000
     5  H    1.086873   2.175295   1.771144   1.758331   0.000000
     6  C    2.553723   1.523788   2.841997   3.480642   2.845873
     7  O    3.663200   2.393451   4.044633   4.499384   3.888958
     8  O    2.844576   2.457171   2.732460   3.907376   2.948440
     9  H    2.366481   2.500264   1.993001   3.415666   2.485932
    10  N    2.511119   1.487526   3.454477   2.761026   2.802647
    11  H    2.141775   1.087450   2.481887   2.467814   3.060946
    12  H    3.128314   1.997364   3.978039   3.161144   3.640328
    13  H    2.500147   2.075612   3.563376   2.452393   2.616495
    14  H    6.631946   5.688736   7.535301   7.062417   6.321979
    15  C    6.832089   5.705963   7.708513   7.241881   6.686273
    16  H    8.384198   7.313835   9.349660   8.570444   8.278643
    17  H    8.637971   7.672409   9.572603   8.978902   8.337005
    18  C    8.246260   7.156925   9.166688   8.565158   8.076284
    19  H    6.764113   5.498185   7.635414   7.031500   6.853081
    20  O    6.049461   4.777308   6.677466   6.730245   6.018615
    21  C    6.904831   5.686076   7.630911   7.501063   6.790339
    22  N    5.889809   4.710319   6.799909   6.167407   5.909411
    23  H    5.963292   4.836984   6.914664   6.064790   6.069842
    24  O    8.137757   6.910418   8.814630   8.774110   8.004917
    25  H    9.016897   7.830834   9.887631   9.379755   8.904218
    26  H    8.801525   7.547248   9.526669   9.364070   8.694779
    27  Cu   4.434809   3.067371   5.169690   4.949857   4.601433
    28  Cl   5.128033   3.658386   5.705612   5.376847   5.712926
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.216443   0.000000
     8  O    1.303265   2.161614   0.000000
     9  H    1.901661   2.985328   0.957274   0.000000
    10  N    2.411469   2.702071   3.558139   3.775834   0.000000
    11  H    2.107389   2.800979   3.013252   3.035870   2.083369
    12  H    2.991026   3.116599   4.221900   4.457011   1.017252
    13  H    3.198919   3.629281   4.183631   4.230465   1.008938
    14  H    5.420917   4.705851   6.292364   6.939500   4.549288
    15  C    5.433379   4.576036   6.418778   7.123738   4.560421
    16  H    7.341088   6.558942   8.427286   9.060795   5.966605
    17  H    7.451457   6.652300   8.347106   9.016263   6.436152
    18  C    6.972401   6.114544   7.966190   8.659003   5.912637
    19  H    5.463928   4.616667   6.629293   7.299544   4.296169
    20  O    3.960447   2.847283   4.774331   5.638130   4.191239
    21  C    5.029706   3.983092   5.867528   6.694961   4.859309
    22  N    4.744639   4.023635   5.898871   6.514764   3.446356
    23  H    5.161567   4.583084   6.386135   6.909814   3.463928
    24  O    6.127234   5.019867   6.855367   7.729908   6.150487
    25  H    7.527728   6.556485   8.508069   9.265297   6.664075
    26  H    6.882126   5.775246   7.690583   8.550696   6.669538
    27  Cu   2.786485   1.984264   3.965516   4.646410   2.291680
    28  Cl   3.801507   3.201439   5.038747   5.597399   3.148796
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.055306   0.000000
    13  H    2.706291   1.581548   0.000000
    14  H    6.358319   4.883408   4.788490   0.000000
    15  C    6.215598   4.692916   4.941897   1.067986   0.000000
    16  H    7.709475   5.868021   6.132297   2.674396   2.197520
    17  H    8.257690   6.604937   6.601761   2.083125   2.166775
    18  C    7.629259   5.947966   6.172649   1.998704   1.550381
    19  H    5.754245   4.080600   4.740962   2.507439   1.570787
    20  O    5.222263   4.433165   4.939906   2.752630   2.358358
    21  C    6.168562   5.061720   5.462785   2.018907   1.509126
    22  N    5.094854   3.385308   3.834068   2.051976   1.464622
    23  H    5.106706   3.186064   3.704499   2.845774   2.326325
    24  O    7.360545   6.328536   6.767235   2.901270   2.429452
    25  H    8.225317   6.630691   7.028861   2.861173   2.223608
    26  H    7.948129   6.749625   7.240261   3.147137   2.538810
    27  Cu   3.436666   2.411245   3.119920   3.223798   2.887000
    28  Cl   3.309798   2.480231   3.974541   5.058589   4.391980
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.789260   0.000000
    18  C    1.084139   1.079686   0.000000
    19  H    2.223195   3.217017   2.235668   0.000000
    20  O    4.450146   4.277798   3.739741   2.874920   0.000000
    21  C    3.495585   3.152061   2.653559   2.429164   1.212345
    22  N    2.649727   3.343667   2.577744   1.011885   2.664242
    23  H    2.730641   3.835814   3.039947   1.372765   3.611097
    24  O    3.904966   3.294283   2.937118   3.312634   2.185047
    25  H    1.710896   1.735099   1.090022   2.649173   3.955273
    26  H    3.446928   2.950730   2.533143   3.243959   2.937356
    27  Cu   4.663773   5.026958   4.363130   2.683873   2.023761
    28  Cl   5.519865   6.448208   5.536218   3.341736   3.703474
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.425645   0.000000
    23  H    3.407426   1.010766   0.000000
    24  O    1.305168   3.569823   4.488612   0.000000
    25  H    2.817414   3.264121   3.741620   2.658793   0.000000
    26  H    1.911535   3.719134   4.520065   0.954289   1.949344
    27  Cu   2.769793   2.069896   2.626598   4.002655   4.875157
    28  Cl   4.362146   3.236922   3.201652   5.366269   5.830038
                   26         27         28
    26  H    0.000000
    27  Cu   4.539421   0.000000
    28  Cl   5.673074   2.266336   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.45D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.076283   -0.125369   -1.427979
      2          6           0       -2.938585   -0.312177   -0.437205
      3          1           0       -4.966637    0.270048   -0.945616
      4          1           0       -4.366120   -1.085061   -1.841949
      5          1           0       -3.797372    0.527743   -2.250746
      6          6           0       -2.478048    0.977871    0.230335
      7          8           0       -1.381033    1.064854    0.748723
      8          8           0       -3.238176    2.036454    0.219961
      9          1           0       -4.089172    1.894332   -0.194743
     10          7           0       -1.727567   -0.926655   -1.044318
     11          1           0       -3.263186   -0.973304    0.362852
     12          1           0       -1.585405   -1.779583   -0.508496
     13          1           0       -1.924634   -1.277740   -1.969445
     14          1           0        2.511224    0.521134   -1.839662
     15          6           0        2.737036   -0.002953   -0.936924
     16          1           0        4.186757   -1.541326   -1.537599
     17          1           0        4.528280    0.104309   -2.151359
     18          6           0        4.161668   -0.479467   -1.320381
     19          1           0        2.455928   -1.337324   -0.157306
     20          8           0        1.456051    1.250790    0.595740
     21          6           0        2.549033    1.076266    0.101056
     22          7           0        1.705692   -1.028025   -0.761782
     23          1           0        1.561227   -2.010200   -0.951808
     24          8           0        3.598161    1.681746    0.587048
     25          1           0        4.891664   -0.360602   -0.519679
     26          1           0        4.391735    1.152002    0.603728
     27         29           0        0.067460   -0.152944    0.151946
     28         17           0       -0.326261   -1.827180    1.627818
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8828594      0.2992455      0.2779142
 Leave Link  202 at Thu Jul 22 13:03:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1561.1320024819 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 13:03:44 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.66D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.35D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   378   378   378   378   378 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 13:03:45 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 13:03:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999602    0.028112   -0.001337   -0.002051 Ang=   3.23 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.94019551991    
 Leave Link  401 at Thu Jul 22 13:03:47 2021, MaxMem=  4294967296 cpu:        39.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.26225657098    
 DIIS: error= 1.07D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.26225657098     IErMin= 1 ErrMin= 1.07D-02
 ErrMax= 1.07D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-01 BMatP= 4.04D-01
 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.12D-01 MaxDP=2.16D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.66D-02    CP:  1.81D+00
 E= -2745.06088630712     Delta-E=        2.201370263866 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.96D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.26225657098     IErMin= 1 ErrMin= 1.07D-02
 ErrMax= 7.96D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D+01 BMatP= 4.04D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.981D+00 0.191D-01
 Coeff:      0.981D+00 0.191D-01
 Gap=     0.220 Goal=   None    Shift=    0.000
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=1.74D-01 MaxDP=3.32D+01 DE= 2.20D+00 OVMax= 4.32D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.89D-03    CP:  8.97D-01  6.16D-02
 E= -2747.34550301865     Delta-E=       -2.284616711528 Rises=F Damp=F
 DIIS: error= 3.27D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.34550301865     IErMin= 3 ErrMin= 3.27D-03
 ErrMax= 3.27D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-02 BMatP= 4.04D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-01 0.314D-01 0.988D+00
 Coeff:     -0.197D-01 0.314D-01 0.988D+00
 Gap=     0.280 Goal=   None    Shift=    0.000
 Gap=     0.258 Goal=   None    Shift=    0.000
 RMSDP=3.09D-03 MaxDP=2.36D-01 DE=-2.28D+00 OVMax= 1.96D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.03D-03    CP:  8.94D-01  8.69D-02  1.09D+00
 E= -2747.35089695917     Delta-E=       -0.005393940522 Rises=F Damp=F
 DIIS: error= 1.24D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.35089695917     IErMin= 4 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.43D-03 BMatP= 3.68D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-01 0.102D-01 0.392D+00 0.632D+00
 Coeff:     -0.336D-01 0.102D-01 0.392D+00 0.632D+00
 Gap=     0.280 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=9.22D-04 MaxDP=8.59D-02 DE=-5.39D-03 OVMax= 1.17D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.47D-04    CP:  8.86D-01  8.84D-02  1.11D+00  8.86D-01
 E= -2747.35222731432     Delta-E=       -0.001330355148 Rises=F Damp=F
 DIIS: error= 6.59D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.35222731432     IErMin= 5 ErrMin= 6.59D-04
 ErrMax= 6.59D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-03 BMatP= 8.43D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.972D-02-0.117D-02 0.405D-01 0.302D+00 0.669D+00
 Coeff:     -0.972D-02-0.117D-02 0.405D-01 0.302D+00 0.669D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=2.12D-04 MaxDP=1.16D-02 DE=-1.33D-03 OVMax= 4.99D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.86D-04    CP:  8.86D-01  8.81D-02  1.12D+00  9.21D-01  9.33D-01
 E= -2747.35252936129     Delta-E=       -0.000302046977 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.35252936129     IErMin= 6 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-04 BMatP= 1.57D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-02-0.128D-02 0.423D-02 0.780D-01 0.272D+00 0.650D+00
 Coeff:     -0.295D-02-0.128D-02 0.423D-02 0.780D-01 0.272D+00 0.650D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.14D-04 MaxDP=1.86D-02 DE=-3.02D-04 OVMax= 1.29D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.84D-05    CP:  8.85D-01  8.74D-02  1.12D+00  9.13D-01  9.50D-01
                    CP:  9.01D-01
 E= -2747.35256041763     Delta-E=       -0.000031056336 Rises=F Damp=F
 DIIS: error= 5.53D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.35256041763     IErMin= 7 ErrMin= 5.53D-05
 ErrMax= 5.53D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-05 BMatP= 1.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03-0.191D-03-0.459D-03-0.368D-01-0.478D-01 0.213D+00
 Coeff-Com:  0.872D+00
 Coeff:     -0.102D-03-0.191D-03-0.459D-03-0.368D-01-0.478D-01 0.213D+00
 Coeff:      0.872D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.80D-02 DE=-3.11D-05 OVMax= 1.26D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.99D-05    CP:  8.84D-01  8.72D-02  1.12D+00  9.05D-01  9.82D-01
                    CP:  1.02D+00  1.31D+00
 E= -2747.35256858211     Delta-E=       -0.000008164480 Rises=F Damp=F
 DIIS: error= 2.92D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.35256858211     IErMin= 8 ErrMin= 2.92D-05
 ErrMax= 2.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-06 BMatP= 1.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-03 0.273D-04-0.840D-03-0.180D-01-0.367D-01 0.129D-01
 Coeff-Com:  0.279D+00 0.764D+00
 Coeff:      0.205D-03 0.273D-04-0.840D-03-0.180D-01-0.367D-01 0.129D-01
 Coeff:      0.279D+00 0.764D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=1.64D-03 DE=-8.16D-06 OVMax= 6.94D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.57D-05    CP:  8.84D-01  8.71D-02  1.12D+00  9.04D-01  9.75D-01
                    CP:  1.02D+00  1.40D+00  1.02D+00
 E= -2747.35257101607     Delta-E=       -0.000002433963 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.35257101607     IErMin= 9 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-06 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.862D-04 0.372D-04 0.332D-03 0.166D-02-0.237D-02-0.423D-01
 Coeff-Com: -0.942D-01 0.195D+00 0.941D+00
 Coeff:      0.862D-04 0.372D-04 0.332D-03 0.166D-02-0.237D-02-0.423D-01
 Coeff:     -0.942D-01 0.195D+00 0.941D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=1.73D-03 DE=-2.43D-06 OVMax= 8.05D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.37D-06    CP:  8.84D-01  8.71D-02  1.12D+00  9.02D-01  9.74D-01
                    CP:  1.03D+00  1.47D+00  1.10D+00  1.61D+00
 E= -2747.35257315108     Delta-E=       -0.000002135012 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.35257315108     IErMin=10 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.81D-07 BMatP= 1.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-04 0.583D-05 0.126D-02 0.503D-02 0.675D-02-0.237D-01
 Coeff-Com: -0.105D+00-0.189D+00 0.276D+00 0.103D+01
 Coeff:     -0.605D-04 0.583D-05 0.126D-02 0.503D-02 0.675D-02-0.237D-01
 Coeff:     -0.105D+00-0.189D+00 0.276D+00 0.103D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=1.82D-03 DE=-2.14D-06 OVMax= 9.27D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.86D-06    CP:  8.84D-01  8.70D-02  1.12D+00  9.01D-01  9.75D-01
                    CP:  1.04D+00  1.54D+00  1.20D+00  2.13D+00  1.94D+00
 E= -2747.35257523903     Delta-E=       -0.000002087942 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.35257523903     IErMin=11 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.30D-07 BMatP= 9.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03-0.296D-04 0.771D-03 0.373D-03 0.340D-02 0.280D-01
 Coeff-Com:  0.530D-01-0.300D+00-0.854D+00 0.466D+00 0.160D+01
 Coeff:     -0.141D-03-0.296D-04 0.771D-03 0.373D-03 0.340D-02 0.280D-01
 Coeff:      0.530D-01-0.300D+00-0.854D+00 0.466D+00 0.160D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=2.84D-05 MaxDP=3.37D-03 DE=-2.09D-06 OVMax= 1.90D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.61D-06    CP:  8.84D-01  8.70D-02  1.12D+00  8.98D-01  9.70D-01
                    CP:  1.04D+00  1.62D+00  1.32D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00
 E= -2747.35257865204     Delta-E=       -0.000003413019 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.35257865204     IErMin=12 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-07 BMatP= 7.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-04-0.470D-05-0.229D-02-0.411D-02-0.202D-02 0.423D-01
 Coeff-Com:  0.127D+00 0.146D+00-0.484D+00-0.110D+01 0.345D+00 0.193D+01
 Coeff:      0.430D-04-0.470D-05-0.229D-02-0.411D-02-0.202D-02 0.423D-01
 Coeff:      0.127D+00 0.146D+00-0.484D+00-0.110D+01 0.345D+00 0.193D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=4.18D-05 MaxDP=5.77D-03 DE=-3.41D-06 OVMax= 2.95D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.03D-05    CP:  8.84D-01  8.70D-02  1.12D+00  8.98D-01  9.68D-01
                    CP:  1.05D+00  1.69D+00  1.44D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.35258188222     Delta-E=       -0.000003230177 Rises=F Damp=F
 DIIS: error= 7.08D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.35258188222     IErMin=13 ErrMin= 7.08D-06
 ErrMax= 7.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-07 BMatP= 4.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03 0.131D-04-0.192D-02-0.611D-03 0.184D-02 0.531D-02
 Coeff-Com:  0.591D-02 0.181D+00 0.262D+00-0.558D+00-0.639D+00 0.585D+00
 Coeff-Com:  0.116D+01
 Coeff:      0.101D-03 0.131D-04-0.192D-02-0.611D-03 0.184D-02 0.531D-02
 Coeff:      0.591D-02 0.181D+00 0.262D+00-0.558D+00-0.639D+00 0.585D+00
 Coeff:      0.116D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=2.29D-05 MaxDP=2.89D-03 DE=-3.23D-06 OVMax= 1.55D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.94D-06    CP:  8.84D-01  8.71D-02  1.11D+00  8.99D-01  9.69D-01
                    CP:  1.06D+00  1.70D+00  1.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.74D+00
 E= -2747.35258260383     Delta-E=       -0.000000721609 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.35258260383     IErMin=14 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-08 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04 0.523D-05 0.192D-03 0.544D-03 0.634D-03-0.690D-02
 Coeff-Com: -0.260D-01-0.226D-01 0.107D+00 0.213D+00-0.120D+00-0.416D+00
 Coeff-Com:  0.130D+00 0.114D+01
 Coeff:      0.181D-04 0.523D-05 0.192D-03 0.544D-03 0.634D-03-0.690D-02
 Coeff:     -0.260D-01-0.226D-01 0.107D+00 0.213D+00-0.120D+00-0.416D+00
 Coeff:      0.130D+00 0.114D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=8.54D-06 MaxDP=1.11D-03 DE=-7.22D-07 OVMax= 5.30D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  8.84D-01  8.71D-02  1.11D+00  9.00D-01  9.71D-01
                    CP:  1.07D+00  1.70D+00  1.50D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00  1.46D+00
 E= -2747.35258270392     Delta-E=       -0.000000100092 Rises=F Damp=F
 DIIS: error= 2.64D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.35258270392     IErMin=15 ErrMin= 2.64D-06
 ErrMax= 2.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-08 BMatP= 2.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04-0.113D-05 0.445D-03 0.347D-03-0.311D-04-0.336D-02
 Coeff-Com: -0.106D-01-0.436D-01-0.131D-01 0.190D+00 0.844D-01-0.260D+00
 Coeff-Com: -0.201D+00 0.366D+00 0.890D+00
 Coeff:     -0.149D-04-0.113D-05 0.445D-03 0.347D-03-0.311D-04-0.336D-02
 Coeff:     -0.106D-01-0.436D-01-0.131D-01 0.190D+00 0.844D-01-0.260D+00
 Coeff:     -0.201D+00 0.366D+00 0.890D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=4.67D-04 DE=-1.00D-07 OVMax= 1.16D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.23D-07    CP:  8.84D-01  8.71D-02  1.11D+00  9.00D-01  9.71D-01
                    CP:  1.07D+00  1.70D+00  1.50D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.03D+00  1.60D+00  1.48D+00
 E= -2747.35258272484     Delta-E=       -0.000000020920 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.35258272484     IErMin=16 ErrMin= 2.26D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.89D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.847D-05-0.726D-06 0.869D-04-0.173D-03-0.537D-03 0.660D-03
 Coeff-Com:  0.573D-02 0.423D-03-0.261D-01-0.262D-01 0.375D-01 0.698D-01
 Coeff-Com: -0.622D-01-0.271D+00 0.216D+00 0.106D+01
 Coeff:     -0.847D-05-0.726D-06 0.869D-04-0.173D-03-0.537D-03 0.660D-03
 Coeff:      0.573D-02 0.423D-03-0.261D-01-0.262D-01 0.375D-01 0.698D-01
 Coeff:     -0.622D-01-0.271D+00 0.216D+00 0.106D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=2.47D-04 DE=-2.09D-08 OVMax= 7.19D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.37D-07    CP:  8.84D-01  8.71D-02  1.11D+00  9.00D-01  9.72D-01
                    CP:  1.08D+00  1.70D+00  1.50D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.65D+00  1.59D+00
                    CP:  1.69D+00
 E= -2747.35258274011     Delta-E=       -0.000000015263 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.35258274011     IErMin=17 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-09 BMatP= 6.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-05 0.249D-06-0.260D-03-0.246D-03-0.134D-03 0.134D-02
 Coeff-Com:  0.691D-02 0.330D-01 0.242D-01-0.134D+00-0.731D-01 0.172D+00
 Coeff-Com:  0.157D+00-0.278D+00-0.620D+00-0.997D-01 0.181D+01
 Coeff:      0.851D-05 0.249D-06-0.260D-03-0.246D-03-0.134D-03 0.134D-02
 Coeff:      0.691D-02 0.330D-01 0.242D-01-0.134D+00-0.731D-01 0.172D+00
 Coeff:      0.157D+00-0.278D+00-0.620D+00-0.997D-01 0.181D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=3.58D-04 DE=-1.53D-08 OVMax= 1.42D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.73D-07    CP:  8.84D-01  8.71D-02  1.11D+00  9.00D-01  9.72D-01
                    CP:  1.08D+00  1.70D+00  1.52D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.65D+00  1.57D+00
                    CP:  2.90D+00  3.00D+00
 E= -2747.35258276282     Delta-E=       -0.000000022716 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.35258276282     IErMin=18 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-09 BMatP= 4.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.615D-05 0.840D-06-0.418D-04 0.147D-03 0.337D-03-0.165D-02
 Coeff-Com: -0.583D-02 0.651D-02 0.421D-01 0.813D-02-0.505D-01-0.577D-01
 Coeff-Com:  0.765D-01 0.185D+00-0.187D+00-0.989D+00 0.602D-01 0.191D+01
 Coeff:      0.615D-05 0.840D-06-0.418D-04 0.147D-03 0.337D-03-0.165D-02
 Coeff:     -0.583D-02 0.651D-02 0.421D-01 0.813D-02-0.505D-01-0.577D-01
 Coeff:      0.765D-01 0.185D+00-0.187D+00-0.989D+00 0.602D-01 0.191D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=4.86D-06 MaxDP=5.21D-04 DE=-2.27D-08 OVMax= 2.13D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.31D-06    CP:  8.84D-01  8.71D-02  1.11D+00  9.00D-01  9.72D-01
                    CP:  1.07D+00  1.71D+00  1.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.23D+00  1.59D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.35258278578     Delta-E=       -0.000000022962 Rises=F Damp=F
 DIIS: error= 9.05D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.35258278578     IErMin=19 ErrMin= 9.05D-07
 ErrMax= 9.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-09 BMatP= 3.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-05 0.469D-07 0.226D-03 0.630D-04-0.236D-03-0.154D-02
 Coeff-Com: -0.500D-02-0.200D-01-0.848D-02 0.886D-01 0.396D-01-0.125D+00
 Coeff-Com: -0.854D-01 0.203D+00 0.430D+00-0.716D-01-0.128D+01 0.314D+00
 Coeff-Com:  0.153D+01
 Coeff:     -0.488D-05 0.469D-07 0.226D-03 0.630D-04-0.236D-03-0.154D-02
 Coeff:     -0.500D-02-0.200D-01-0.848D-02 0.886D-01 0.396D-01-0.125D+00
 Coeff:     -0.854D-01 0.203D+00 0.430D+00-0.716D-01-0.128D+01 0.314D+00
 Coeff:      0.153D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=5.29D-04 DE=-2.30D-08 OVMax= 1.74D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  8.84D-01  8.71D-02  1.11D+00  8.99D-01  9.72D-01
                    CP:  1.07D+00  1.72D+00  1.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00  1.52D+00  9.23D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00
 E= -2747.35258279607     Delta-E=       -0.000000010284 Rises=F Damp=F
 DIIS: error= 4.37D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35258279607     IErMin=20 ErrMin= 4.37D-07
 ErrMax= 4.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.61D-10 BMatP= 1.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-05-0.364D-06 0.673D-04-0.319D-04-0.151D-03 0.280D-03
 Coeff-Com:  0.760D-03-0.688D-02-0.159D-01 0.184D-01 0.260D-01-0.896D-02
 Coeff-Com: -0.477D-01-0.236D-01 0.172D+00 0.351D+00-0.337D+00-0.637D+00
 Coeff-Com:  0.408D+00 0.110D+01
 Coeff:     -0.334D-05-0.364D-06 0.673D-04-0.319D-04-0.151D-03 0.280D-03
 Coeff:      0.760D-03-0.688D-02-0.159D-01 0.184D-01 0.260D-01-0.896D-02
 Coeff:     -0.477D-01-0.236D-01 0.172D+00 0.351D+00-0.337D+00-0.637D+00
 Coeff:      0.408D+00 0.110D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=2.23D-04 DE=-1.03D-08 OVMax= 7.40D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.35258279818     Delta-E=       -0.000000002118 Rises=F Damp=F
 DIIS: error= 3.33D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35258279818     IErMin=20 ErrMin= 3.33D-07
 ErrMax= 3.33D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-10 BMatP= 4.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-06-0.816D-04-0.303D-04 0.881D-04 0.785D-03 0.239D-02
 Coeff-Com:  0.640D-02-0.103D-02-0.320D-01-0.961D-02 0.515D-01 0.219D-01
 Coeff-Com: -0.999D-01-0.142D+00 0.150D+00 0.482D+00-0.360D+00-0.550D+00
 Coeff-Com:  0.366D+00 0.111D+01
 Coeff:      0.822D-06-0.816D-04-0.303D-04 0.881D-04 0.785D-03 0.239D-02
 Coeff:      0.640D-02-0.103D-02-0.320D-01-0.961D-02 0.515D-01 0.219D-01
 Coeff:     -0.999D-01-0.142D+00 0.150D+00 0.482D+00-0.360D+00-0.550D+00
 Coeff:      0.366D+00 0.111D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=9.06D-07 MaxDP=1.00D-04 DE=-2.12D-09 OVMax= 3.59D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.04D-07    CP:  1.00D+00
 E= -2747.35258279890     Delta-E=       -0.000000000712 Rises=F Damp=F
 DIIS: error= 2.55D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35258279890     IErMin=20 ErrMin= 2.55D-07
 ErrMax= 2.55D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.02D-11 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-04 0.204D-04 0.613D-04-0.152D-03-0.304D-03 0.121D-02
 Coeff-Com:  0.406D-02-0.236D-02-0.613D-02-0.684D-03 0.110D-01 0.105D-01
 Coeff-Com: -0.416D-01-0.112D+00 0.785D-01 0.219D+00-0.113D+00-0.368D+00
 Coeff-Com: -0.356D-01 0.136D+01
 Coeff:     -0.122D-04 0.204D-04 0.613D-04-0.152D-03-0.304D-03 0.121D-02
 Coeff:      0.406D-02-0.236D-02-0.613D-02-0.684D-03 0.110D-01 0.105D-01
 Coeff:     -0.416D-01-0.112D+00 0.785D-01 0.219D+00-0.113D+00-0.368D+00
 Coeff:     -0.356D-01 0.136D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=3.82D-07 MaxDP=6.35D-05 DE=-7.12D-10 OVMax= 1.64D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  1.00D+00  1.37D+00
 E= -2747.35258279903     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 1.88D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35258279903     IErMin=20 ErrMin= 1.88D-07
 ErrMax= 1.88D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-11 BMatP= 6.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-05-0.131D-04-0.129D-03-0.211D-03 0.653D-03 0.243D-02
 Coeff-Com: -0.476D-03-0.307D-02-0.258D-02 0.461D-02 0.109D-01 0.205D-04
 Coeff-Com: -0.558D-01-0.323D-01 0.113D+00 0.478D-01-0.124D+00-0.216D+00
 Coeff-Com:  0.155D+00 0.110D+01
 Coeff:     -0.266D-05-0.131D-04-0.129D-03-0.211D-03 0.653D-03 0.243D-02
 Coeff:     -0.476D-03-0.307D-02-0.258D-02 0.461D-02 0.109D-01 0.205D-04
 Coeff:     -0.558D-01-0.323D-01 0.113D+00 0.478D-01-0.124D+00-0.216D+00
 Coeff:      0.155D+00 0.110D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.94D-05 DE=-1.36D-10 OVMax= 6.76D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.83D-08    CP:  1.00D+00  1.50D+00  1.51D+00
 E= -2747.35258279915     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35258279915     IErMin=20 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-11 BMatP= 2.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-05 0.379D-04 0.309D-04 0.317D-03-0.110D-03-0.192D-02
 Coeff-Com: -0.167D-03 0.377D-02-0.150D-03-0.116D-01 0.487D-02 0.441D-01
 Coeff-Com:  0.379D-02-0.926D-01-0.448D-02 0.189D+00 0.618D-01-0.622D+00
 Coeff-Com: -0.146D+00 0.157D+01
 Coeff:     -0.513D-05 0.379D-04 0.309D-04 0.317D-03-0.110D-03-0.192D-02
 Coeff:     -0.167D-03 0.377D-02-0.150D-03-0.116D-01 0.487D-02 0.441D-01
 Coeff:      0.379D-02-0.926D-01-0.448D-02 0.189D+00 0.618D-01-0.622D+00
 Coeff:     -0.146D+00 0.157D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=3.41D-05 DE=-1.13D-10 OVMax= 7.68D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.01D-08    CP:  1.00D+00  1.66D+00  1.98D+00  1.76D+00
 E= -2747.35258279930     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35258279930     IErMin=20 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-11 BMatP= 2.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-04 0.122D-03-0.323D-04-0.816D-03-0.235D-03 0.101D-02
 Coeff-Com:  0.228D-02-0.218D-02-0.118D-01-0.265D-02 0.401D-01 0.352D-01
 Coeff-Com: -0.755D-01-0.636D-01 0.110D+00 0.181D+00-0.107D+00-0.983D+00
 Coeff-Com: -0.191D+00 0.207D+01
 Coeff:      0.484D-04 0.122D-03-0.323D-04-0.816D-03-0.235D-03 0.101D-02
 Coeff:      0.228D-02-0.218D-02-0.118D-01-0.265D-02 0.401D-01 0.352D-01
 Coeff:     -0.755D-01-0.636D-01 0.110D+00 0.181D+00-0.107D+00-0.983D+00
 Coeff:     -0.191D+00 0.207D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=4.44D-05 DE=-1.51D-10 OVMax= 1.15D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.82D-08    CP:  1.00D+00  1.87D+00  2.65D+00  2.98D+00  2.65D+00
 E= -2747.35258279935     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 7.43D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35258279935     IErMin=20 ErrMin= 7.43D-08
 ErrMax= 7.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.33D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-04 0.664D-04 0.253D-03 0.345D-04-0.643D-03-0.637D-03
 Coeff-Com:  0.156D-02 0.380D-02-0.868D-02-0.281D-01 0.151D-01 0.595D-01
 Coeff-Com: -0.233D-01-0.120D+00-0.111D-01 0.471D+00-0.412D-01-0.133D+01
 Coeff-Com:  0.374D+00 0.163D+01
 Coeff:      0.679D-04 0.664D-04 0.253D-03 0.345D-04-0.643D-03-0.637D-03
 Coeff:      0.156D-02 0.380D-02-0.868D-02-0.281D-01 0.151D-01 0.595D-01
 Coeff:     -0.233D-01-0.120D+00-0.111D-01 0.471D+00-0.412D-01-0.133D+01
 Coeff:      0.374D+00 0.163D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=4.56D-05 DE=-4.91D-11 OVMax= 1.22D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.00D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00
 E= -2747.35258279931     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.35258279935     IErMin=20 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-12 BMatP= 6.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-04 0.310D-03-0.429D-04-0.689D-03-0.692D-03 0.155D-02
 Coeff-Com:  0.519D-02-0.281D-02-0.246D-01-0.505D-02 0.484D-01 0.101D-01
 Coeff-Com: -0.833D-01-0.638D-01 0.228D+00 0.315D+00-0.495D+00-0.553D+00
 Coeff-Com:  0.704D+00 0.916D+00
 Coeff:      0.394D-04 0.310D-03-0.429D-04-0.689D-03-0.692D-03 0.155D-02
 Coeff:      0.519D-02-0.281D-02-0.246D-01-0.505D-02 0.484D-01 0.101D-01
 Coeff:     -0.833D-01-0.638D-01 0.228D+00 0.315D+00-0.495D+00-0.553D+00
 Coeff:      0.704D+00 0.916D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.90D-05 DE= 3.18D-11 OVMax= 4.99D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.00D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  1.52D+00
 E= -2747.35258279940     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35258279940     IErMin=20 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.57D-13 BMatP= 1.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-03 0.266D-04 0.209D-03 0.168D-03-0.642D-03-0.790D-03
 Coeff-Com:  0.214D-02 0.498D-02-0.470D-02-0.976D-02 0.975D-02 0.196D-01
 Coeff-Com: -0.128D-01-0.979D-01 0.827D-01 0.321D+00-0.235D+00-0.382D+00
 Coeff-Com:  0.177D+00 0.113D+01
 Coeff:     -0.113D-03 0.266D-04 0.209D-03 0.168D-03-0.642D-03-0.790D-03
 Coeff:      0.214D-02 0.498D-02-0.470D-02-0.976D-02 0.975D-02 0.196D-01
 Coeff:     -0.128D-01-0.979D-01 0.827D-01 0.321D+00-0.235D+00-0.382D+00
 Coeff:      0.177D+00 0.113D+01
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=6.34D-06 DE=-8.19D-11 OVMax= 1.49D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.00D+00  2.22D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.66D+00  1.54D+00
 E= -2747.35258279935     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 5.00D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.35258279940     IErMin=20 ErrMin= 5.00D-09
 ErrMax= 5.00D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-13 BMatP= 4.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-04 0.560D-04 0.244D-03-0.395D-03-0.135D-02 0.156D-02
 Coeff-Com:  0.778D-02-0.134D-02-0.161D-01 0.237D-02 0.298D-01 0.110D-01
 Coeff-Com: -0.995D-01-0.454D-01 0.241D+00 0.433D-01-0.294D+00-0.154D+00
 Coeff-Com:  0.343D+00 0.932D+00
 Coeff:     -0.355D-04 0.560D-04 0.244D-03-0.395D-03-0.135D-02 0.156D-02
 Coeff:      0.778D-02-0.134D-02-0.161D-01 0.237D-02 0.298D-01 0.110D-01
 Coeff:     -0.995D-01-0.454D-01 0.241D+00 0.433D-01-0.294D+00-0.154D+00
 Coeff:      0.343D+00 0.932D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.91D-06 DE= 4.46D-11 OVMax= 4.05D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.91D-09    CP:  1.00D+00  2.22D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.70D+00  1.71D+00  1.28D+00
 E= -2747.35258279936     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.42D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.35258279940     IErMin=20 ErrMin= 2.42D-09
 ErrMax= 2.42D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-14 BMatP= 1.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-04 0.120D-05 0.100D-03-0.926D-04-0.355D-03 0.199D-03
 Coeff-Com:  0.159D-02-0.841D-03-0.316D-02 0.167D-02 0.738D-02 0.216D-02
 Coeff-Com: -0.358D-01-0.134D-01 0.763D-01-0.590D-02-0.901D-01-0.128D+00
 Coeff-Com:  0.263D+00 0.926D+00
 Coeff:     -0.188D-04 0.120D-05 0.100D-03-0.926D-04-0.355D-03 0.199D-03
 Coeff:      0.159D-02-0.841D-03-0.316D-02 0.167D-02 0.738D-02 0.216D-02
 Coeff:     -0.358D-01-0.134D-01 0.763D-01-0.590D-02-0.901D-01-0.128D+00
 Coeff:      0.263D+00 0.926D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=3.82D-09 MaxDP=5.75D-07 DE=-3.64D-12 OVMax= 1.30D-07

 SCF Done:  E(UBHandHLYP) =  -2747.35258280     A.U. after   30 cycles
            NFock= 30  Conv=0.38D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739341369980D+03 PE=-9.629656851022D+03 EE= 2.581830895760D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 13:07:50 2021, MaxMem=  4294967296 cpu:      3871.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13201328D+03


 **** Warning!!: The largest beta MO coefficient is  0.13514530D+03

 Leave Link  801 at Thu Jul 22 13:07:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 13:07:50 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 13:07:50 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 13:12:04 2021, MaxMem=  4294967296 cpu:      4021.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+02 1.96D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+01 7.38D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-01 1.08D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-03 5.63D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.26D-05 6.47D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-07 5.12D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.77D-09 5.26D-06.
     39 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-11 3.85D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.04D-13 4.07D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-15 3.48D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.71D-15 3.17D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   634 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      125.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 13:29:28 2021, MaxMem=  4294967296 cpu:     16694.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 13:29:29 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 13:29:29 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 13:32:58 2021, MaxMem=  4294967296 cpu:      3355.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.26476193D-01-3.65585153D-01-3.65385951D+00
 Polarizability= 1.55585119D+02-1.38043370D+00 1.13617229D+02
                 1.24383665D+00-9.54646292D-01 1.07093108D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000832850    0.001029273    0.000202840
      2        6          -0.000029055    0.007918583    0.000904015
      3        1           0.000118847   -0.000344299    0.000599099
      4        1          -0.000436694   -0.000046972    0.000115024
      5        1           0.000307561    0.000218657   -0.000150793
      6        6           0.002576537    0.004057903    0.001747504
      7        8          -0.001297531    0.008427074    0.000762283
      8        8          -0.001111795   -0.005978927   -0.000691699
      9        1           0.000244573   -0.000485318    0.000036178
     10        7          -0.011694445   -0.015690909    0.004811131
     11        1           0.003684355   -0.003054629   -0.002219632
     12        1           0.000118876    0.003957474   -0.003069077
     13        1           0.009242927    0.006136793   -0.000701332
     14        1           0.019985111    0.005851568    0.009694625
     15        6           0.030214530    0.088322419    0.033456284
     16        1           0.002948764    0.003944399    0.005859220
     17        1          -0.002910892    0.002440967    0.003197930
     18        6          -0.005971282   -0.017721057   -0.019403523
     19        1          -0.020743181   -0.065183842   -0.003784564
     20        8           0.015534682    0.015997304    0.002858161
     21        6          -0.037464660   -0.031229282   -0.013271488
     22        7          -0.013416276   -0.044054119   -0.052448449
     23        1           0.009037536    0.040436605    0.029782993
     24        8           0.014210091   -0.001777510    0.000684504
     25        1          -0.000486291   -0.001548563   -0.000144227
     26        1          -0.000269555    0.009467138    0.001197980
     27       29          -0.007510015   -0.012085126   -0.001729553
     28       17          -0.004049869    0.000994397    0.001704570
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.088322419 RMS     0.018162824
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 13:32:59 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.035992117 RMS     0.006136544
 Search for a local minimum.
 Step number   7 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61365D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.33D-02 DEPred=-9.73D-02 R= 9.60D-01
 TightC=F SS=  1.41D+00  RLast= 1.20D+00 DXNew= 1.4270D+00 3.6005D+00
 Trust test= 9.60D-01 RLast= 1.20D+00 DXMaxT set to 1.43D+00
 ITU=  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00898  -0.00210  -0.00178  -0.00116   0.00197
     Eigenvalues ---    0.00210   0.00362   0.00401   0.00459   0.00649
     Eigenvalues ---    0.01325   0.01470   0.02005   0.02832   0.03209
     Eigenvalues ---    0.03761   0.03811   0.04013   0.04067   0.04346
     Eigenvalues ---    0.04476   0.04666   0.04882   0.04904   0.05024
     Eigenvalues ---    0.05308   0.05467   0.05943   0.06096   0.06272
     Eigenvalues ---    0.06673   0.07077   0.07510   0.09377   0.11509
     Eigenvalues ---    0.12532   0.12980   0.13150   0.13533   0.14302
     Eigenvalues ---    0.15556   0.15984   0.16272   0.16820   0.17151
     Eigenvalues ---    0.17898   0.18605   0.19628   0.20831   0.21381
     Eigenvalues ---    0.22577   0.22748   0.24280   0.25545   0.29617
     Eigenvalues ---    0.30803   0.34038   0.34406   0.35145   0.35212
     Eigenvalues ---    0.35504   0.35767   0.36050   0.36766   0.36808
     Eigenvalues ---    0.37104   0.37717   0.39361   0.39425   0.44423
     Eigenvalues ---    0.48033   0.51927   0.52857   0.57095   0.58071
     Eigenvalues ---    0.85014   0.85826   1.15884
 Eigenvalue     1 is  -8.98D-03 should be greater than     0.000000 Eigenvector:
                          D53       D51       D55       D40       D68
   1                   -0.39437  -0.38560  -0.38423   0.28460   0.26552
                          A41       D69       D41       A44       A36
   1                   -0.26386   0.24840   0.23414   0.23193  -0.23074
 Eigenvalue     2 is  -2.10D-03 should be greater than     0.000000 Eigenvector:
                          D26       D65       A49       D67       D69
   1                   -0.44660  -0.41019   0.38335  -0.37571  -0.34637
                          D17       D21       D19       R30       D16
   1                   -0.15213  -0.15199  -0.14454  -0.13902  -0.13641
 Eigenvalue     3 is  -1.78D-03 should be greater than     0.000000 Eigenvector:
                          D39       D37       D30       D33       D38
   1                    0.30289   0.30024   0.29129   0.28988   0.28875
                          D28       D31       D36       D34       D29
   1                    0.28864   0.28723   0.28611   0.28346   0.27715
 Eigenvalue     4 is  -1.16D-03 should be greater than     0.000000 Eigenvector:
                          D21       D17       D20       D16       D19
   1                   -0.31974  -0.31400  -0.31274  -0.30699  -0.29406
                          D18       D15       D14       D11       D10
   1                   -0.28705   0.24469   0.23747   0.23416   0.22694
 RFO step:  Lambda=-4.87640018D-02 EMin=-8.97902202D-03
 Quartic linear search produced a step of  0.90208.
 Iteration  1 RMS(Cart)=  0.13808870 RMS(Int)=  0.08432084
 Iteration  2 RMS(Cart)=  0.05575633 RMS(Int)=  0.04067572
 Iteration  3 RMS(Cart)=  0.02266434 RMS(Int)=  0.03277510
 Iteration  4 RMS(Cart)=  0.00299543 RMS(Int)=  0.03267549
 Iteration  5 RMS(Cart)=  0.00032193 RMS(Int)=  0.03267441
 Iteration  6 RMS(Cart)=  0.00003593 RMS(Int)=  0.03267440
 Iteration  7 RMS(Cart)=  0.00000446 RMS(Int)=  0.03267440
 Iteration  8 RMS(Cart)=  0.00000050 RMS(Int)=  0.03267440
 ITry= 1 IFail=0 DXMaxC= 9.95D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87269   0.00035   0.00169   0.00150   0.00319   2.87588
    R2        2.05430   0.00044   0.00370  -0.00301   0.00069   2.05499
    R3        2.04962   0.00037   0.00440  -0.00332   0.00108   2.05070
    R4        2.05389   0.00034   0.00279  -0.00240   0.00039   2.05428
    R5        2.87954   0.00011   0.00958  -0.00773   0.00185   2.88139
    R6        2.81102  -0.00276  -0.00133  -0.01559  -0.01692   2.79410
    R7        2.05498   0.00071   0.00608  -0.00277   0.00331   2.05829
    R8        2.29874   0.00266   0.00148  -0.00150  -0.00001   2.29873
    R9        2.46281   0.00041   0.00283  -0.00291  -0.00009   2.46273
   R10        3.74972  -0.00252  -0.08069   0.03042  -0.05026   3.69945
   R11        1.80899   0.00020   0.00117  -0.00128  -0.00011   1.80887
   R12        1.92233  -0.00168   0.00633  -0.01139  -0.00506   1.91727
   R13        1.90662   0.00156   0.01534  -0.01493   0.00041   1.90703
   R14        2.01820   0.02066   0.11799  -0.09264   0.02535   2.04355
   R15        2.92979  -0.00082  -0.04219   0.00920  -0.03299   2.89681
   R16        2.96836   0.03599   0.43371   0.13992   0.60051   3.56887
   R17        2.85183   0.00408   0.01821  -0.00970   0.01093   2.86277
   R18        2.76773   0.00654  -0.07532  -0.00386  -0.14540   2.62233
   R19        2.04873   0.00025   0.00469  -0.00309   0.00160   2.05033
   R20        2.04031   0.00095   0.00789  -0.00320   0.00469   2.04500
   R21        2.05984   0.00053   0.00444  -0.00138   0.00306   2.06291
   R22        1.91218   0.00749   0.05208  -0.08208  -0.08203   1.83016
   R23        2.59415   0.00261   0.04361   0.02151   0.16547   2.75962
   R24        2.29100  -0.00111   0.01323  -0.00697  -0.00660   2.28440
   R25        3.82435   0.00512  -0.01053   0.07176   0.04672   3.87108
   R26        2.46641   0.00097   0.01026  -0.01590  -0.00565   2.46076
   R27        1.91007   0.00214   0.03521  -0.03934  -0.03941   1.87066
   R28        3.91154  -0.00521  -0.03421  -0.01978  -0.04349   3.86804
   R29        1.80334   0.00340   0.02340  -0.01836   0.00504   1.80838
   R30        4.28275   0.00202   0.08811  -0.12517  -0.03706   4.24569
    A1        1.94815   0.00067   0.00343   0.00472   0.00816   1.95631
    A2        1.91773  -0.00048  -0.00351  -0.00098  -0.00449   1.91325
    A3        1.95538  -0.00015  -0.00051  -0.00211  -0.00262   1.95276
    A4        1.84662  -0.00018  -0.00251  -0.00032  -0.00281   1.84380
    A5        1.90445  -0.00015  -0.00049  -0.00151  -0.00200   1.90245
    A6        1.88740   0.00026   0.00352   0.00017   0.00368   1.89108
    A7        1.99070   0.00003  -0.00784   0.00129  -0.00633   1.98437
    A8        1.97583  -0.00202  -0.02758   0.01713  -0.01035   1.96548
    A9        1.90797   0.00042   0.01040  -0.00961   0.00068   1.90865
   A10        1.85716   0.00149   0.03509  -0.01615   0.01890   1.87606
   A11        1.85732  -0.00129  -0.01015  -0.00195  -0.01229   1.84503
   A12        1.86726   0.00151   0.00144   0.00886   0.01035   1.87761
   A13        2.11739   0.00445   0.01405  -0.00885   0.00517   2.12257
   A14        2.10354  -0.00206  -0.00429   0.00432   0.00000   2.10354
   A15        2.06156  -0.00234  -0.00983   0.00508  -0.00478   2.05678
   A16        2.07861   0.01081   0.04629  -0.00046   0.04584   2.12445
   A17        1.98379   0.00052   0.00886  -0.00672   0.00214   1.98593
   A18        1.81847   0.00873   0.06318  -0.01843   0.04495   1.86342
   A19        1.93795  -0.00305  -0.03654   0.02044  -0.01592   1.92204
   A20        1.79109   0.00286   0.03658   0.00501   0.04202   1.83311
   A21        1.70727   0.00305   0.02913   0.02865   0.05895   1.76622
   A22        2.49569   0.00250   0.12260  -0.02018   0.00934   2.50503
   A23        1.77635   0.00326   0.02372   0.02516   0.03552   1.81187
   A24        1.87093   0.00299   0.05152   0.00657   0.11666   1.98759
   A25        1.59691   0.00417   0.05087   0.05784   0.11195   1.70886
   A26        2.09946  -0.00205  -0.00553  -0.01512  -0.02375   2.07571
   A27        2.05050   0.00070  -0.03895   0.01793  -0.07633   1.97417
   A28        1.81711  -0.01006  -0.18150  -0.06654  -0.18579   1.63132
   A29        1.90767  -0.00503  -0.02069  -0.04474  -0.06179   1.84588
   A30        1.95180  -0.00321  -0.02605   0.00189  -0.02398   1.92783
   A31        1.91366   0.00283   0.02875  -0.00283   0.02547   1.93913
   A32        1.98252  -0.00023   0.00313   0.00853   0.01127   1.99379
   A33        1.94713  -0.00287  -0.03200  -0.00718  -0.03905   1.90808
   A34        1.81160   0.00296   0.02286  -0.00718   0.01590   1.82750
   A35        1.85355   0.00053   0.00304   0.00677   0.00890   1.86245
   A36        1.81911  -0.01646  -0.27870  -0.21993  -0.48475   1.33436
   A37        2.01447   0.00080  -0.01894   0.02133  -0.02090   1.99356
   A38        2.08968  -0.00034   0.00088   0.00017   0.00435   2.09403
   A39        2.08028   0.00257   0.02687  -0.00712   0.01613   2.09641
   A40        2.10130  -0.00094  -0.01275   0.00739  -0.01162   2.08968
   A41        2.43143  -0.00596   0.04450  -0.25869  -0.28236   2.14907
   A42        1.89043   0.00306   0.02384   0.06195   0.07031   1.96074
   A43        2.04017  -0.00926  -0.22529  -0.05270  -0.40228   1.63789
   A44        1.96133   0.00288  -0.06045   0.19608   0.09737   2.05870
   A45        2.00142  -0.00046   0.00046  -0.00532  -0.00486   1.99656
   A46        1.58002  -0.00096   0.01100  -0.02064  -0.01241   1.56761
   A47        1.70188   0.00643   0.03026   0.00801   0.03696   1.73885
   A48        1.41718  -0.00123  -0.00527  -0.05185  -0.05188   1.36531
   A49        2.08152   0.00650   0.02270   0.20098   0.21249   2.29401
   A50        1.68369  -0.00284  -0.01891  -0.01726  -0.02305   1.66064
   A51        2.99721  -0.00219   0.00573  -0.07249  -0.06429   2.93292
   A52        3.34116   0.00268   0.01508  -0.05781  -0.03923   3.30193
    D1       -1.07343   0.00037   0.00442   0.00037   0.00486  -1.06857
    D2        3.08273  -0.00006  -0.01486   0.00752  -0.00740   3.07533
    D3        1.00314  -0.00096  -0.00620  -0.00805  -0.01427   0.98886
    D4       -3.11640   0.00048   0.00764  -0.00150   0.00623  -3.11017
    D5        1.03976   0.00005  -0.01164   0.00566  -0.00603   1.03373
    D6       -1.03983  -0.00085  -0.00298  -0.00991  -0.01290  -1.05273
    D7        1.06835   0.00057   0.00593   0.00033   0.00634   1.07469
    D8       -1.05867   0.00014  -0.01335   0.00749  -0.00592  -1.06460
    D9       -3.13826  -0.00076  -0.00469  -0.00808  -0.01280   3.13212
   D10       -2.78860   0.00134   0.04140   0.02854   0.07001  -2.71859
   D11        0.31217   0.00282   0.03893   0.04505   0.08406   0.39622
   D12       -0.59746  -0.00011   0.02733   0.03925   0.06663  -0.53082
   D13        2.50331   0.00137   0.02486   0.05576   0.08068   2.58399
   D14        1.38949   0.00169   0.04028   0.04114   0.08128   1.47077
   D15       -1.79292   0.00317   0.03780   0.05765   0.09533  -1.69760
   D16       -2.10585  -0.00101   0.06550  -0.08811  -0.02263  -2.12847
   D17       -0.18947   0.00539   0.12557  -0.08326   0.04205  -0.14743
   D18        1.97717  -0.00078   0.06747  -0.08932  -0.02148   1.95569
   D19       -2.38965   0.00562   0.12754  -0.08447   0.04319  -2.34645
   D20       -0.00296  -0.00068   0.06255  -0.08369  -0.02113  -0.02409
   D21        1.91341   0.00571   0.12262  -0.07884   0.04355   1.95695
   D22        0.41387  -0.00479  -0.20036   0.10161  -0.09876   0.31511
   D23       -2.68786  -0.00624  -0.19804   0.08549  -0.11254  -2.80040
   D24        0.05025  -0.00045   0.00646  -0.01328  -0.00681   0.04345
   D25       -3.13088   0.00114   0.00457   0.00238   0.00694  -3.12394
   D26        2.61945  -0.00745   0.10624  -0.23746  -0.12666   2.49278
   D27       -1.57595  -0.00047   0.13263  -0.03656   0.09151  -1.48444
   D28       -1.86375   0.00119  -0.01644   0.06429   0.04746  -1.81629
   D29        0.30550  -0.00270  -0.05490   0.05431  -0.00115   0.30435
   D30        2.37597  -0.00021  -0.02990   0.06644   0.03639   2.41235
   D31        0.65105   0.00562   0.12207   0.06571   0.12925   0.78030
   D32        2.82030   0.00173   0.08362   0.05574   0.08064   2.90094
   D33       -1.39242   0.00422   0.10862   0.06787   0.11818  -1.27424
   D34        2.52416  -0.00406  -0.06224   0.02010  -0.02597   2.49819
   D35       -1.58978  -0.00795  -0.10070   0.01013  -0.07457  -1.66435
   D36        0.48069  -0.00546  -0.07570   0.02225  -0.03704   0.44365
   D37        0.12712   0.00695   0.05000   0.09706   0.18973   0.31685
   D38        2.29637   0.00306   0.01155   0.08709   0.14112   2.43750
   D39       -1.91635   0.00555   0.03655   0.09921   0.17866  -1.73769
   D40       -0.04953   0.02001   0.33218   0.33912   0.59058   0.54105
   D41       -1.88413   0.00809   0.20014   0.21815   0.31014  -1.57399
   D42        2.27340   0.01082   0.22610   0.22836   0.34406   2.61746
   D43        1.55012  -0.00264   0.02025  -0.00183   0.03260   1.58271
   D44       -1.75615   0.00608   0.09843   0.00183   0.11301  -1.64314
   D45       -2.87562   0.00247   0.06931   0.04415   0.11889  -2.75673
   D46        0.10129   0.01119   0.14749   0.04781   0.19930   0.30060
   D47       -1.12584   0.00036   0.00721   0.06633   0.13211  -0.99373
   D48        1.85108   0.00908   0.08539   0.06999   0.21252   2.06360
   D49       -0.42458  -0.00564  -0.04125  -0.00420  -0.09006  -0.51464
   D50        2.55234   0.00307   0.03693  -0.00054  -0.00965   2.54269
   D51        1.67299  -0.01337  -0.13883  -0.41171  -0.45314   1.21985
   D52       -1.46633   0.00248   0.00241   0.02387   0.05308  -1.41325
   D53       -0.22516  -0.01945  -0.19072  -0.46041  -0.55905  -0.78421
   D54        2.91870  -0.00359  -0.04948  -0.02483  -0.05283   2.86587
   D55       -2.69804  -0.01045  -0.09587  -0.39982  -0.38707  -3.08510
   D56        0.44583   0.00541   0.04537   0.03577   0.11915   0.56498
   D57        0.16021   0.00454   0.01704  -0.00676   0.03229   0.19251
   D58       -2.81469  -0.00462  -0.06795  -0.00907  -0.05046  -2.86515
   D59       -2.85080   0.00219   0.01996  -0.03810  -0.02016  -2.87096
   D60        0.09123  -0.00048   0.00487   0.01972   0.01906   0.11029
   D61        1.70596  -0.00529  -0.02232  -0.05512  -0.08665   1.61931
   D62       -0.51051   0.00289   0.04064   0.09840   0.14007  -0.37044
   D63        2.46529   0.01173   0.12147   0.10138   0.22181   2.68710
   D64       -0.30695  -0.00345  -0.03585  -0.03401  -0.09746  -0.40441
   D65       -2.37868  -0.01030  -0.06055  -0.23725  -0.31731  -2.69599
   D66        1.15190   0.01392   0.27622   0.09920   0.33080   1.48270
   D67       -0.91983   0.00707   0.25152  -0.10404   0.11095  -0.80889
   D68        2.83625   0.00774   0.07225   0.27371   0.38068  -3.06625
   D69        0.76452   0.00089   0.04755   0.07047   0.16083   0.92535
         Item               Value     Threshold  Converged?
 Maximum Force            0.035992     0.000450     NO 
 RMS     Force            0.006137     0.000300     NO 
 Maximum Displacement     0.994719     0.001800     NO 
 RMS     Displacement     0.181009     0.001200     NO 
 Predicted change in Energy=-1.070942D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 13:32:59 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.213437    0.909755    2.695048
      2          6           0       -4.032380    0.700638    1.429494
      3          1           0       -2.567313    0.061595    2.908826
      4          1           0       -3.877609    0.994198    3.549078
      5          1           0       -2.608211    1.811195    2.641707
      6          6           0       -3.185628    0.526081    0.173525
      7          8           0       -3.625218    0.779101   -0.932123
      8          8           0       -1.948515    0.125447    0.259684
      9          1           0       -1.667917   -0.071705    1.153359
     10          7           0       -4.980086    1.806947    1.176287
     11          1           0       -4.613769   -0.215663    1.522975
     12          1           0       -5.906707    1.395532    1.137868
     13          1           0       -5.003867    2.431893    1.968291
     14          1           0       -5.330878    5.121200   -1.752941
     15          6           0       -5.921480    4.430121   -2.338623
     16          1           0       -7.902616    5.291369   -2.490131
     17          1           0       -6.602291    6.406047   -2.928340
     18          6           0       -6.939298    5.379072   -2.981579
     19          1           0       -7.025648    2.902097   -2.226248
     20          8           0       -4.367702    2.723496   -2.848172
     21          6           0       -4.901686    3.741474   -3.222219
     22          7           0       -6.513312    3.422545   -1.590174
     23          1           0       -7.255871    3.584656   -0.955945
     24          8           0       -4.667526    4.190312   -4.421962
     25          1           0       -7.144609    5.170208   -4.033201
     26          1           0       -5.370039    4.727936   -4.786926
     27         29           0       -5.214908    1.895025   -1.177194
     28         17           0       -6.811425    0.332339   -0.938645
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521848   0.000000
     3  H    1.087453   2.177893   0.000000
     4  H    1.085182   2.145406   1.731053   0.000000
     5  H    1.087078   2.175099   1.770346   1.761299   0.000000
     6  C    2.550697   1.524767   2.842522   3.477402   2.841980
     7  O    3.652807   2.397743   4.048069   4.493453   3.856395
     8  O    2.854148   2.458005   2.721201   3.911040   2.991819
     9  H    2.393470   2.502688   1.976953   3.429045   2.577720
    10  N    2.496524   1.478573   3.445202   2.739736   2.788057
    11  H    2.145053   1.089202   2.487054   2.472001   3.063002
    12  H    3.148729   2.020155   4.008396   3.176829   3.648889
    13  H    2.459820   2.057020   3.526998   2.415431   2.564746
    14  H    6.481082   5.599586   7.414106   6.874267   6.138565
    15  C    6.712996   5.628184   7.607245   7.116741   6.529948
    16  H    8.250637   7.170565   9.217631   8.434358   8.153410
    17  H    8.562478   7.625408   9.518698   8.869551   8.251713
    18  C    8.129017   7.056591   9.060170   8.441003   7.944143
    19  H    6.536171   5.212536   7.369816   6.848695   6.663393
    20  O    5.945525   4.743714   6.593189   6.644958   5.836684
    21  C    6.773689   5.625016   7.522002   7.378802   6.585715
    22  N    5.963758   4.762583   6.863519   6.265437   5.979555
    23  H    6.068452   4.939511   7.023602   6.198254   6.139137
    24  O    7.970462   6.842571   8.671658   8.624187   7.732814
    25  H    8.881154   7.713888   9.759165   9.252205   8.741640
    26  H    8.672333   7.526775   9.426272   9.255112   8.445097
    27  Cu   4.468881   3.101573   5.202574   4.993746   4.624489
    28  Cl   5.146130   3.669717   5.734878   5.402313   5.716026
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.216436   0.000000
     8  O    1.303219   2.158472   0.000000
     9  H    1.902858   2.983979   0.957214   0.000000
    10  N    2.422029   2.708786   3.585808   3.807928   0.000000
    11  H    2.100186   2.827418   2.969148   2.972437   2.084545
    12  H    3.014991   3.141662   4.248718   4.485573   1.014577
    13  H    3.187365   3.611758   4.192160   4.249785   1.009155
    14  H    5.424803   4.736754   6.359921   6.987855   4.437083
    15  C    5.388628   4.536630   6.408266   7.110076   4.485740
    16  H    7.214777   6.409686   8.348626   8.994946   5.841661
    17  H    7.474567   6.671608   8.441982   9.108763   6.374263
    18  C    6.899003   6.028526   7.938154   8.636905   5.821206
    19  H    5.113719   4.212457   6.298169   6.997894   4.118364
    20  O    3.918748   2.828993   4.718167   5.578014   4.172690
    21  C    4.981434   3.955953   5.824133   6.644041   4.805767
    22  N    4.751170   3.970127   5.927073   6.573781   3.551654
    23  H    5.215118   4.588392   6.450729   7.003097   3.589688
    24  O    6.061445   4.990165   6.770079   7.631949   6.092497
    25  H    7.412017   6.425311   8.418900   9.185435   6.567758
    26  H    6.858084   5.787677   7.639241   8.487004   6.651627
    27  Cu   2.795787   1.957667   3.983133   4.677675   2.366806
    28  Cl   3.797481   3.217383   5.012653   5.567352   3.162469
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.101415   0.000000
    13  H    2.712938   1.605854   0.000000
    14  H    6.303013   4.750680   4.602921   0.000000
    15  C    6.181048   4.614644   4.835747   1.081400   0.000000
    16  H    7.566302   5.685382   6.037953   2.680717   2.165549
    17  H    8.222862   6.490234   6.505832   2.156127   2.171532
    18  C    7.549844   5.822772   6.077251   2.040359   1.532923
    19  H    5.440060   3.852148   4.680049   2.832082   1.888564
    20  O    5.273152   4.474432   4.867038   2.806461   2.363564
    21  C    6.185361   5.052115   5.354143   2.060736   1.514912
    22  N    5.151360   3.452385   3.990299   2.076071   1.387678
    23  H    5.250539   3.316105   3.866722   2.588778   2.099336
    24  O    7.399850   6.344925   6.636302   2.903492   2.443401
    25  H    8.141489   6.520777   6.935348   2.914036   2.217062
    26  H    8.051457   6.818805   7.144149   3.059617   2.527245
    27  Cu   3.479551   2.467304   3.197943   3.279199   2.876609
    28  Cl   3.345081   2.502159   4.015678   5.078218   4.420833
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767874   0.000000
    18  C    1.084986   1.082167   0.000000
    19  H    2.558775   3.598587   2.591020   0.000000
    20  O    4.383808   4.308247   3.699052   2.735574   0.000000
    21  C    3.455967   3.174646   2.625167   2.491531   1.208854
    22  N    2.496516   3.271068   2.438333   0.968476   2.583577
    23  H    2.384298   3.503963   2.724581   1.460329   3.558601
    24  O    3.925571   3.299046   2.940885   3.470072   2.172156
    25  H    1.723461   1.744169   1.091643   2.902337   3.886117
    26  H    3.465064   2.790850   2.479078   3.554124   2.963313
    27  Cu   4.525785   5.033951   4.285780   2.322389   2.048485
    28  Cl   5.309406   6.394729   5.446049   2.882268   3.916084
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.315734   0.000000
    23  H    3.271511   0.989910   0.000000
    24  O    1.302179   3.466326   4.368024   0.000000
    25  H    2.780230   3.069404   3.463504   2.692076   0.000000
    26  H    1.908080   3.637354   4.420392   0.956955   1.978081
    27  Cu   2.773015   2.046881   2.658822   4.012044   4.754719
    28  Cl   4.525928   3.172182   3.282590   5.622612   5.752588
                   26         27         28
    26  H    0.000000
    27  Cu   4.591255   0.000000
    28  Cl   6.017320   2.246722   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.08D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.981436    0.164208   -1.561846
      2          6           0       -2.906079   -0.222090   -0.556657
      3          1           0       -4.890245    0.510771   -1.075519
      4          1           0       -4.272252   -0.708359   -2.137758
      5          1           0       -3.635105    0.929705   -2.251633
      6          6           0       -2.458593    0.930701    0.335387
      7          8           0       -1.363328    0.939462    0.864570
      8          8           0       -3.236661    1.957979    0.529531
      9          1           0       -4.088721    1.883604    0.099739
     10          7           0       -1.698163   -0.779179   -1.202234
     11          1           0       -3.298624   -0.981846    0.117910
     12          1           0       -1.561650   -1.707425   -0.816113
     13          1           0       -1.867244   -0.927252   -2.186043
     14          1           0        2.480356    0.552411   -1.876437
     15          6           0        2.702068    0.053116   -0.943177
     16          1           0        4.089687   -1.541177   -1.414713
     17          1           0        4.565703    0.035335   -2.057673
     18          6           0        4.115061   -0.474777   -1.216368
     19          1           0        2.129798   -1.323740    0.215895
     20          8           0        1.433170    1.290518    0.620525
     21          6           0        2.513057    1.135401    0.099843
     22          7           0        1.800346   -0.949032   -0.614166
     23          1           0        1.740261   -1.805782   -1.106397
     24          8           0        3.532295    1.837044    0.505454
     25          1           0        4.804386   -0.365301   -0.377005
     26          1           0        4.381821    1.422207    0.357202
     27         29           0        0.092097   -0.209828    0.237410
     28         17           0       -0.399561   -2.088825    1.366748
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8529020      0.3069295      0.2778893
 Leave Link  202 at Thu Jul 22 13:32:59 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.3037893015 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 13:32:59 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.53D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 13:32:59 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 13:32:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998875   -0.047227    0.004160    0.000686 Ang=  -5.44 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.01014291369    
 Leave Link  401 at Thu Jul 22 13:33:02 2021, MaxMem=  4294967296 cpu:        37.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.33575563250    
 DIIS: error= 8.67D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.33575563250     IErMin= 1 ErrMin= 8.67D-03
 ErrMax= 8.67D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-01 BMatP= 4.59D-01
 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.67D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.414 Goal=   None    Shift=    0.000
 Gap=     0.414 Goal=   None    Shift=    0.000
 GapD=    0.414 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.87D-02 MaxDP=1.72D+00              OVMax= 5.76D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.82D-02    CP:  9.45D-01
 E= -2747.43079001448     Delta-E=       -0.095034381972 Rises=F Damp=F
 DIIS: error= 1.57D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.43079001448     IErMin= 2 ErrMin= 1.57D-03
 ErrMax= 1.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 4.59D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02
 Coeff-Com: -0.237D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.233D-01 0.102D+01
 Gap=     0.301 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.41D-03 MaxDP=3.47D-01 DE=-9.50D-02 OVMax= 1.93D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.56D-03    CP:  9.60D-01  1.08D+00
 E= -2747.43379743891     Delta-E=       -0.003007424434 Rises=F Damp=F
 DIIS: error= 1.54D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.43379743891     IErMin= 3 ErrMin= 1.54D-03
 ErrMax= 1.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.44D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
 Coeff-Com: -0.391D-01 0.494D+00 0.545D+00
 Coeff-En:   0.000D+00 0.508D-01 0.949D+00
 Coeff:     -0.385D-01 0.487D+00 0.551D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=6.15D-04 MaxDP=4.42D-02 DE=-3.01D-03 OVMax= 8.58D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.32D-04    CP:  9.59D-01  1.09D+00  7.52D-01
 E= -2747.43612613883     Delta-E=       -0.002328699921 Rises=F Damp=F
 DIIS: error= 2.80D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.43612613883     IErMin= 4 ErrMin= 2.80D-04
 ErrMax= 2.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 1.14D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03
 Coeff-Com: -0.512D-02-0.122D-01 0.108D+00 0.910D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.511D-02-0.122D-01 0.107D+00 0.910D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.88D-04 MaxDP=3.09D-02 DE=-2.33D-03 OVMax= 5.48D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.71D-04    CP:  9.60D-01  1.09D+00  8.67D-01  9.83D-01
 E= -2747.43625027577     Delta-E=       -0.000124136934 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.43625027577     IErMin= 5 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 3.80D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com:  0.140D-02-0.624D-01 0.944D-03 0.529D+00 0.531D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.140D-02-0.623D-01 0.942D-03 0.528D+00 0.532D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=8.27D-05 MaxDP=6.44D-03 DE=-1.24D-04 OVMax= 3.42D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.21D-05    CP:  9.60D-01  1.09D+00  8.73D-01  1.04D+00  9.37D-01
 E= -2747.43631853060     Delta-E=       -0.000068254831 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.43631853060     IErMin= 6 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-05 BMatP= 2.17D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com:  0.575D-03-0.357D-02-0.951D-02-0.528D-01 0.371D-01 0.103D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.574D-03-0.356D-02-0.950D-02-0.527D-01 0.371D-01 0.103D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=9.20D-05 MaxDP=1.10D-02 DE=-6.83D-05 OVMax= 5.41D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.11D-05    CP:  9.60D-01  1.09D+00  8.90D-01  1.06D+00  1.20D+00
                    CP:  1.72D+00
 E= -2747.43636321259     Delta-E=       -0.000044681992 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.43636321259     IErMin= 7 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 2.57D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.377D-03 0.251D-01-0.256D-02-0.239D+00-0.213D+00 0.269D+00
 Coeff-Com:  0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.377D-03 0.251D-01-0.256D-02-0.239D+00-0.213D+00 0.268D+00
 Coeff:      0.116D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=2.18D-02 DE=-4.47D-05 OVMax= 7.50D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.58D-05    CP:  9.60D-01  1.09D+00  9.15D-01  1.05D+00  1.59D+00
                    CP:  2.82D+00  1.89D+00
 E= -2747.43641644636     Delta-E=       -0.000053233771 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.43641644636     IErMin= 8 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.97D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.774D-03 0.143D-01 0.986D-02-0.430D-01-0.125D+00-0.972D+00
 Coeff-Com:  0.489D+00 0.163D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.773D-03 0.143D-01 0.984D-02-0.429D-01-0.125D+00-0.971D+00
 Coeff:      0.488D+00 0.163D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.60D-04 MaxDP=3.93D-02 DE=-5.32D-05 OVMax= 1.40D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.47D-04    CP:  9.60D-01  1.09D+00  9.74D-01  1.03D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00
 E= -2747.43649420697     Delta-E=       -0.000077760610 Rises=F Damp=F
 DIIS: error= 9.25D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.43649420697     IErMin= 9 ErrMin= 9.25D-05
 ErrMax= 9.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-06 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.597D-04-0.180D-01 0.954D-02 0.229D+00 0.143D+00-0.994D+00
 Coeff-Com: -0.857D+00 0.119D+01 0.129D+01
 Coeff:     -0.597D-04-0.180D-01 0.954D-02 0.229D+00 0.143D+00-0.994D+00
 Coeff:     -0.857D+00 0.119D+01 0.129D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=3.29D-04 MaxDP=6.03D-02 DE=-7.78D-05 OVMax= 1.72D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.60D-01  1.10D+00  1.03D+00  9.93D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2747.43655303311     Delta-E=       -0.000058826140 Rises=F Damp=F
 DIIS: error= 4.42D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.43655303311     IErMin=10 ErrMin= 4.42D-05
 ErrMax= 4.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 9.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-03-0.180D-01 0.168D-02 0.160D+00 0.146D+00-0.153D+00
 Coeff-Com: -0.764D+00-0.499D-01 0.782D+00 0.896D+00
 Coeff:      0.330D-03-0.180D-01 0.168D-02 0.160D+00 0.146D+00-0.153D+00
 Coeff:     -0.764D+00-0.499D-01 0.782D+00 0.896D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=3.21D-02 DE=-5.88D-05 OVMax= 9.96D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.69D-05    CP:  9.59D-01  1.10D+00  1.07D+00  9.73D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
 E= -2747.43656769463     Delta-E=       -0.000014661520 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.43656769463     IErMin=11 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 3.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.179D-02-0.127D-02-0.150D-02 0.157D-01 0.169D+00
 Coeff-Com: -0.296D-01-0.310D+00-0.294D-01 0.255D+00 0.933D+00
 Coeff:      0.119D-03-0.179D-02-0.127D-02-0.150D-02 0.157D-01 0.169D+00
 Coeff:     -0.296D-01-0.310D+00-0.294D-01 0.255D+00 0.933D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.80D-05 MaxDP=6.68D-03 DE=-1.47D-05 OVMax= 2.70D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  9.59D-01  1.10D+00  1.08D+00  9.73D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.39D+00
 E= -2747.43656929693     Delta-E=       -0.000001602299 Rises=F Damp=F
 DIIS: error= 9.27D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.43656929693     IErMin=12 ErrMin= 9.27D-06
 ErrMax= 9.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 6.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-04 0.330D-02-0.575D-03-0.324D-01-0.252D-01 0.464D-01
 Coeff-Com:  0.169D+00-0.932D-01-0.101D+00-0.204D+00 0.291D+00 0.946D+00
 Coeff:     -0.431D-04 0.330D-02-0.575D-03-0.324D-01-0.252D-01 0.464D-01
 Coeff:      0.169D+00-0.932D-01-0.101D+00-0.204D+00 0.291D+00 0.946D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.97D-05 MaxDP=2.34D-03 DE=-1.60D-06 OVMax= 1.04D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.28D-06    CP:  9.59D-01  1.10D+00  1.08D+00  9.75D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.56D+00  1.42D+00
 E= -2747.43656967772     Delta-E=       -0.000000380789 Rises=F Damp=F
 DIIS: error= 7.58D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.43656967772     IErMin=13 ErrMin= 7.58D-06
 ErrMax= 7.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.774D-05-0.172D-03 0.725D-04 0.388D-02 0.195D-02-0.272D-01
 Coeff-Com: -0.373D-02 0.117D-01 0.529D-01-0.557D-01-0.830D-01 0.687D-01
 Coeff-Com:  0.103D+01
 Coeff:     -0.774D-05-0.172D-03 0.725D-04 0.388D-02 0.195D-02-0.272D-01
 Coeff:     -0.373D-02 0.117D-01 0.529D-01-0.557D-01-0.830D-01 0.687D-01
 Coeff:      0.103D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=9.01D-04 DE=-3.81D-07 OVMax= 3.06D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.11D-06    CP:  9.59D-01  1.10D+00  1.08D+00  9.75D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.61D+00  1.52D+00  1.49D+00
 E= -2747.43656982453     Delta-E=       -0.000000146809 Rises=F Damp=F
 DIIS: error= 7.03D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.43656982453     IErMin=14 ErrMin= 7.03D-06
 ErrMax= 7.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 8.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04-0.739D-03 0.166D-03 0.619D-02 0.612D-02 0.242D-03
 Coeff-Com: -0.345D-01 0.111D-01 0.672D-02 0.730D-01-0.424D-01-0.369D+00
 Coeff-Com: -0.557D+00 0.190D+01
 Coeff:      0.145D-04-0.739D-03 0.166D-03 0.619D-02 0.612D-02 0.242D-03
 Coeff:     -0.345D-01 0.111D-01 0.672D-02 0.730D-01-0.424D-01-0.369D+00
 Coeff:     -0.557D+00 0.190D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=9.75D-06 MaxDP=1.29D-03 DE=-1.47D-07 OVMax= 3.84D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.06D-06    CP:  9.59D-01  1.10D+00  1.08D+00  9.78D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.63D+00  1.64D+00  2.35D+00  2.65D+00
 E= -2747.43657003389     Delta-E=       -0.000000209360 Rises=F Damp=F
 DIIS: error= 5.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.43657003389     IErMin=15 ErrMin= 5.53D-06
 ErrMax= 5.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 5.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04-0.800D-04 0.239D-04-0.196D-02 0.482D-03 0.267D-01
 Coeff-Com: -0.457D-02-0.812D-02-0.522D-01 0.852D-01 0.616D-01-0.277D+00
 Coeff-Com: -0.136D+01 0.117D+01 0.136D+01
 Coeff:      0.133D-04-0.800D-04 0.239D-04-0.196D-02 0.482D-03 0.267D-01
 Coeff:     -0.457D-02-0.812D-02-0.522D-01 0.852D-01 0.616D-01-0.277D+00
 Coeff:     -0.136D+01 0.117D+01 0.136D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=1.61D-03 DE=-2.09D-07 OVMax= 5.55D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.21D-06    CP:  9.59D-01  1.10D+00  1.08D+00  9.79D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.65D+00  1.78D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2747.43657024470     Delta-E=       -0.000000210812 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.43657024470     IErMin=16 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 3.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.878D-05 0.951D-03-0.238D-03-0.101D-01-0.778D-02 0.258D-01
 Coeff-Com:  0.418D-01-0.227D-01-0.595D-01-0.191D-01 0.104D+00 0.245D+00
 Coeff-Com: -0.353D+00-0.113D+01 0.803D+00 0.138D+01
 Coeff:     -0.878D-05 0.951D-03-0.238D-03-0.101D-01-0.778D-02 0.258D-01
 Coeff:      0.418D-01-0.227D-01-0.595D-01-0.191D-01 0.104D+00 0.245D+00
 Coeff:     -0.353D+00-0.113D+01 0.803D+00 0.138D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=1.33D-03 DE=-2.11D-07 OVMax= 6.46D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.73D-06    CP:  9.59D-01  1.10D+00  1.08D+00  9.81D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.66D+00  1.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00
 E= -2747.43657036803     Delta-E=       -0.000000123333 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.43657036803     IErMin=17 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 1.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.623D-05 0.407D-03-0.147D-03-0.370D-02-0.351D-02 0.560D-02
 Coeff-Com:  0.148D-01-0.236D-02-0.200D-01-0.208D-01 0.256D-01 0.199D+00
 Coeff-Com:  0.236D+00-0.726D+00-0.127D+00 0.467D+00 0.954D+00
 Coeff:     -0.623D-05 0.407D-03-0.147D-03-0.370D-02-0.351D-02 0.560D-02
 Coeff:      0.148D-01-0.236D-02-0.200D-01-0.208D-01 0.256D-01 0.199D+00
 Coeff:      0.236D+00-0.726D+00-0.127D+00 0.467D+00 0.954D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.92D-06 MaxDP=6.28D-04 DE=-1.23D-07 OVMax= 2.07D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  9.59D-01  1.10D+00  1.08D+00  9.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.66D+00  1.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00  1.39D+00
 E= -2747.43657038253     Delta-E=       -0.000000014497 Rises=F Damp=F
 DIIS: error= 4.73D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.43657038253     IErMin=18 ErrMin= 4.73D-07
 ErrMax= 4.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 6.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-06-0.805D-04 0.305D-04 0.109D-02 0.617D-03-0.331D-02
 Coeff-Com: -0.684D-02 0.958D-02 0.599D-03 0.513D-02-0.236D-01-0.857D-02
 Coeff-Com:  0.120D+00 0.173D+00-0.248D+00-0.298D+00 0.204D+00 0.107D+01
 Coeff:     -0.346D-06-0.805D-04 0.305D-04 0.109D-02 0.617D-03-0.331D-02
 Coeff:     -0.684D-02 0.958D-02 0.599D-03 0.513D-02-0.236D-01-0.857D-02
 Coeff:      0.120D+00 0.173D+00-0.248D+00-0.298D+00 0.204D+00 0.107D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=3.33D-04 DE=-1.45D-08 OVMax= 6.97D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  9.59D-01  1.10D+00  1.08D+00  9.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.65D+00  1.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.52D+00  1.55D+00
 E= -2747.43657038481     Delta-E=       -0.000000002281 Rises=F Damp=F
 DIIS: error= 2.69D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.43657038481     IErMin=19 ErrMin= 2.69D-07
 ErrMax= 2.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.805D-06-0.100D-03 0.448D-04 0.105D-02 0.850D-03-0.252D-02
 Coeff-Com: -0.554D-02 0.542D-02 0.309D-02 0.646D-02-0.161D-01-0.420D-01
 Coeff-Com: -0.542D-02 0.212D+00-0.652D-01-0.204D+00-0.118D+00 0.423D+00
 Coeff-Com:  0.808D+00
 Coeff:      0.805D-06-0.100D-03 0.448D-04 0.105D-02 0.850D-03-0.252D-02
 Coeff:     -0.554D-02 0.542D-02 0.309D-02 0.646D-02-0.161D-01-0.420D-01
 Coeff:     -0.542D-02 0.212D+00-0.652D-01-0.204D+00-0.118D+00 0.423D+00
 Coeff:      0.808D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=7.87D-07 MaxDP=1.21D-04 DE=-2.28D-09 OVMax= 1.60D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  9.59D-01  1.10D+00  1.08D+00  9.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.65D+00  1.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.56D+00  1.65D+00  1.44D+00
 E= -2747.43657038515     Delta-E=       -0.000000000342 Rises=F Damp=F
 DIIS: error= 2.56D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43657038515     IErMin=20 ErrMin= 2.56D-07
 ErrMax= 2.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 3.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-07 0.905D-05-0.125D-05-0.121D-03-0.450D-04 0.265D-03
 Coeff-Com:  0.870D-03-0.983D-03 0.152D-03-0.599D-03 0.192D-02-0.339D-02
 Coeff-Com: -0.237D-01-0.600D-02 0.376D-01 0.336D-01-0.525D-01-0.145D+00
 Coeff-Com:  0.117D+00 0.104D+01
 Coeff:     -0.298D-07 0.905D-05-0.125D-05-0.121D-03-0.450D-04 0.265D-03
 Coeff:      0.870D-03-0.983D-03 0.152D-03-0.599D-03 0.192D-02-0.339D-02
 Coeff:     -0.237D-01-0.600D-02 0.376D-01 0.336D-01-0.525D-01-0.145D+00
 Coeff:      0.117D+00 0.104D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=3.53D-05 DE=-3.42D-10 OVMax= 1.04D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.43657038566     Delta-E=       -0.000000000511 Rises=F Damp=F
 DIIS: error= 2.23D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43657038566     IErMin=20 ErrMin= 2.23D-07
 ErrMax= 2.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 1.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-04-0.213D-04-0.314D-03-0.244D-03 0.901D-03 0.168D-02
 Coeff-Com: -0.224D-02-0.600D-03-0.234D-02 0.652D-02 0.168D-01 0.692D-02
 Coeff-Com: -0.847D-01 0.186D-01 0.780D-01 0.532D-01-0.151D+00-0.328D+00
 Coeff-Com: -0.732D-01 0.146D+01
 Coeff:      0.287D-04-0.213D-04-0.314D-03-0.244D-03 0.901D-03 0.168D-02
 Coeff:     -0.224D-02-0.600D-03-0.234D-02 0.652D-02 0.168D-01 0.692D-02
 Coeff:     -0.847D-01 0.186D-01 0.780D-01 0.532D-01-0.151D+00-0.328D+00
 Coeff:     -0.732D-01 0.146D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.51D-05 DE=-5.11D-10 OVMax= 1.42D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  1.00D+00
 E= -2747.43657038590     Delta-E=       -0.000000000235 Rises=F Damp=F
 DIIS: error= 1.88D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43657038590     IErMin=20 ErrMin= 1.88D-07
 ErrMax= 1.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-11 BMatP= 7.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.482D-05 0.256D-04-0.383D-04-0.734D-04-0.436D-03 0.723D-03
 Coeff-Com: -0.597D-03 0.848D-04-0.759D-03 0.751D-02 0.253D-01-0.116D-01
 Coeff-Com: -0.329D-01-0.181D-01 0.593D-01 0.108D+00-0.171D+00-0.101D+01
 Coeff-Com:  0.309D+00 0.173D+01
 Coeff:     -0.482D-05 0.256D-04-0.383D-04-0.734D-04-0.436D-03 0.723D-03
 Coeff:     -0.597D-03 0.848D-04-0.759D-03 0.751D-02 0.253D-01-0.116D-01
 Coeff:     -0.329D-01-0.181D-01 0.593D-01 0.108D+00-0.171D+00-0.101D+01
 Coeff:      0.309D+00 0.173D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=1.31D-05 DE=-2.35D-10 OVMax= 2.26D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.19D-08    CP:  1.00D+00  2.14D+00
 E= -2747.43657038615     Delta-E=       -0.000000000252 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43657038615     IErMin=20 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 5.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-04-0.305D-04-0.144D-03-0.309D-03 0.134D-02-0.738D-03
 Coeff-Com:  0.796D-03-0.376D-02-0.481D-02 0.329D-02 0.390D-01-0.178D-01
 Coeff-Com: -0.462D-01-0.103D-01 0.114D+00 0.151D+00-0.264D+00-0.899D+00
 Coeff-Com:  0.541D+00 0.140D+01
 Coeff:     -0.228D-04-0.305D-04-0.144D-03-0.309D-03 0.134D-02-0.738D-03
 Coeff:      0.796D-03-0.376D-02-0.481D-02 0.329D-02 0.390D-01-0.178D-01
 Coeff:     -0.462D-01-0.103D-01 0.114D+00 0.151D+00-0.264D+00-0.899D+00
 Coeff:      0.541D+00 0.140D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=1.35D-05 DE=-2.52D-10 OVMax= 2.12D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.54D-08    CP:  1.00D+00  3.00D+00  2.05D+00
 E= -2747.43657038640     Delta-E=       -0.000000000250 Rises=F Damp=F
 DIIS: error= 6.14D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43657038640     IErMin=20 ErrMin= 6.14D-08
 ErrMax= 6.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-12 BMatP= 2.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-04 0.260D-04 0.395D-04-0.199D-03 0.323D-03 0.279D-03
 Coeff-Com: -0.317D-03-0.525D-02-0.120D-01 0.154D-01 0.120D-01-0.291D-02
 Coeff-Com: -0.309D-01-0.236D-01 0.129D+00 0.452D+00-0.435D+00-0.748D+00
 Coeff-Com:  0.443D+00 0.121D+01
 Coeff:      0.379D-04 0.260D-04 0.395D-04-0.199D-03 0.323D-03 0.279D-03
 Coeff:     -0.317D-03-0.525D-02-0.120D-01 0.154D-01 0.120D-01-0.291D-02
 Coeff:     -0.309D-01-0.236D-01 0.129D+00 0.452D+00-0.435D+00-0.748D+00
 Coeff:      0.443D+00 0.121D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.27D-05 DE=-2.50D-10 OVMax= 1.32D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.93D-08    CP:  1.00D+00  3.00D+00  2.74D+00  2.00D+00
 E= -2747.43657038645     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43657038645     IErMin=20 ErrMin= 2.36D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 9.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.783D-04 0.103D-03-0.425D-03 0.159D-03-0.756D-04 0.132D-02
 Coeff-Com:  0.780D-03-0.362D-02-0.871D-02 0.700D-02 0.129D-01-0.146D-02
 Coeff-Com: -0.346D-01-0.338D-01 0.107D+00 0.222D+00-0.195D+00-0.378D+00
 Coeff-Com:  0.734D-01 0.123D+01
 Coeff:      0.783D-04 0.103D-03-0.425D-03 0.159D-03-0.756D-04 0.132D-02
 Coeff:      0.780D-03-0.362D-02-0.871D-02 0.700D-02 0.129D-01-0.146D-02
 Coeff:     -0.346D-01-0.338D-01 0.107D+00 0.222D+00-0.195D+00-0.378D+00
 Coeff:      0.734D-01 0.123D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.31D-08 MaxDP=3.49D-06 DE=-5.09D-11 OVMax= 4.72D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.89D-08    CP:  1.00D+00  3.00D+00  2.99D+00  2.14D+00  1.27D+00
 E= -2747.43657038638     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.43657038645     IErMin=20 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-13 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.871D-05-0.540D-05-0.927D-04-0.186D-03 0.338D-03 0.234D-02
 Coeff-Com:  0.343D-02-0.934D-02-0.132D-02 0.640D-02 0.886D-02-0.766D-02
 Coeff-Com: -0.480D-01-0.864D-01 0.198D+00 0.126D+00-0.223D+00-0.286D+00
 Coeff-Com:  0.246D+00 0.107D+01
 Coeff:      0.871D-05-0.540D-05-0.927D-04-0.186D-03 0.338D-03 0.234D-02
 Coeff:      0.343D-02-0.934D-02-0.132D-02 0.640D-02 0.886D-02-0.766D-02
 Coeff:     -0.480D-01-0.864D-01 0.198D+00 0.126D+00-0.223D+00-0.286D+00
 Coeff:      0.246D+00 0.107D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=2.56D-06 DE= 6.91D-11 OVMax= 1.60D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.16D+00  1.38D+00
                    CP:  1.37D+00
 E= -2747.43657038639     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 8.99D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.43657038645     IErMin=20 ErrMin= 8.99D-09
 ErrMax= 8.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 8.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.184D-03-0.302D-04-0.108D-03 0.114D-02 0.245D-02
 Coeff-Com: -0.302D-02-0.250D-02 0.392D-03 0.680D-02 0.668D-02-0.224D-01
 Coeff-Com: -0.985D-01 0.633D-01 0.150D+00-0.354D-01-0.197D+00-0.163D+00
 Coeff-Com:  0.445D+00 0.847D+00
 Coeff:      0.104D-03-0.184D-03-0.302D-04-0.108D-03 0.114D-02 0.245D-02
 Coeff:     -0.302D-02-0.250D-02 0.392D-03 0.680D-02 0.668D-02-0.224D-01
 Coeff:     -0.985D-01 0.633D-01 0.150D+00-0.354D-01-0.197D+00-0.163D+00
 Coeff:      0.445D+00 0.847D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.84D-06 DE=-3.64D-12 OVMax= 6.39D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.64D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.20D+00  1.45D+00
                    CP:  1.58D+00  1.34D+00
 E= -2747.43657038642     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 6.32D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.43657038645     IErMin=20 ErrMin= 6.32D-09
 ErrMax= 6.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-14 BMatP= 2.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.752D-04-0.102D-03-0.669D-03-0.116D-02 0.265D-02
 Coeff-Com:  0.736D-03-0.164D-02-0.294D-02 0.117D-02 0.137D-01 0.232D-01
 Coeff-Com: -0.531D-01-0.287D-01 0.643D-01 0.567D-01-0.139D+00-0.158D+00
 Coeff-Com:  0.225D+00 0.998D+00
 Coeff:      0.121D-04 0.752D-04-0.102D-03-0.669D-03-0.116D-02 0.265D-02
 Coeff:      0.736D-03-0.164D-02-0.294D-02 0.117D-02 0.137D-01 0.232D-01
 Coeff:     -0.531D-01-0.287D-01 0.643D-01 0.567D-01-0.139D+00-0.158D+00
 Coeff:      0.225D+00 0.998D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=8.64D-09 MaxDP=9.86D-07 DE=-3.64D-11 OVMax= 2.42D-07

 SCF Done:  E(UBHandHLYP) =  -2747.43657039     A.U. after   28 cycles
            NFock= 28  Conv=0.86D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739594227010D+03 PE=-9.636174817654D+03 EE= 2.584840230956D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 13:36:49 2021, MaxMem=  4294967296 cpu:      3631.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12977118D+03


 **** Warning!!: The largest beta MO coefficient is  0.12829865D+03

 Leave Link  801 at Thu Jul 22 13:36:49 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 13:36:50 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 13:36:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 13:41:04 2021, MaxMem=  4294967296 cpu:      4027.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.29D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.61D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-01 1.32D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-03 6.74D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.93D-05 7.12D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-07 4.89D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-09 3.73D-06.
     38 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-11 3.22D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.32D-13 2.48D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-15 3.38D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.56D-15 6.64D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.71 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 13:58:42 2021, MaxMem=  4294967296 cpu:     16914.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 13:58:42 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 13:58:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 14:02:11 2021, MaxMem=  4294967296 cpu:      3337.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.97064724D-01 9.65910485D-02-3.48270795D+00
 Polarizability= 1.51682674D+02-1.86381121D+00 1.14288180D+02
                 2.73062008D-02-6.90848686D-01 1.05146502D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000750346    0.000059834    0.000731879
      2        6          -0.000804504    0.004216719    0.000404878
      3        1           0.000061484    0.000055762    0.000315232
      4        1          -0.000104426    0.000159628   -0.000154676
      5        1           0.000182343   -0.000085460   -0.000160728
      6        6           0.002265900    0.004239058    0.002000916
      7        8           0.000273300    0.003912146   -0.000658845
      8        8          -0.001831674   -0.005214857   -0.000470665
      9        1           0.000058299    0.000007048    0.000136772
     10        7          -0.006347488   -0.009182807    0.003856238
     11        1           0.003204856   -0.002388294   -0.001364801
     12        1           0.000971835    0.002391517   -0.000184146
     13        1           0.004973358    0.003777091   -0.002837136
     14        1           0.007387840   -0.006351520    0.013875497
     15        6           0.010188979    0.061907239   -0.016678972
     16        1           0.001929797    0.002648266    0.002912900
     17        1          -0.001447496    0.001427454    0.000794186
     18        6          -0.002174468   -0.001454108   -0.019745695
     19        1          -0.023528836   -0.034232351   -0.032547660
     20        8           0.010548223    0.001511250    0.009128627
     21        6          -0.016930104   -0.002861594   -0.019008014
     22        7           0.007271839   -0.046931829    0.029282234
     23        1          -0.002148462    0.024346692    0.024485650
     24        8           0.005809575   -0.001087626   -0.001727442
     25        1          -0.000848785   -0.001956959    0.001021749
     26        1           0.002300603    0.006689680    0.002790626
     27       29           0.001744289   -0.007741224    0.003839822
     28       17          -0.002255931    0.002139244   -0.000038425
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.061907239 RMS     0.012613193
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 14:02:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.032239740 RMS     0.005542233
 Search for a local minimum.
 Step number   8 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .55422D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.40D-02 DEPred=-1.07D-01 R= 7.84D-01
 TightC=F SS=  1.41D+00  RLast= 1.78D+00 DXNew= 2.4000D+00 5.3357D+00
 Trust test= 7.84D-01 RLast= 1.78D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00121  -0.00109   0.00022   0.00252   0.00305
     Eigenvalues ---    0.00365   0.00386   0.00703   0.01022   0.01256
     Eigenvalues ---    0.01425   0.02428   0.02821   0.03240   0.03812
     Eigenvalues ---    0.03923   0.04000   0.04005   0.04340   0.04424
     Eigenvalues ---    0.04532   0.04811   0.04857   0.04921   0.05122
     Eigenvalues ---    0.05385   0.05599   0.06333   0.06614   0.06976
     Eigenvalues ---    0.07169   0.07306   0.08438   0.10061   0.11939
     Eigenvalues ---    0.13040   0.13126   0.13690   0.13955   0.15152
     Eigenvalues ---    0.15552   0.16008   0.16169   0.16715   0.17211
     Eigenvalues ---    0.17693   0.18851   0.19238   0.20955   0.22377
     Eigenvalues ---    0.24710   0.25013   0.25281   0.30160   0.31642
     Eigenvalues ---    0.32362   0.33474   0.34729   0.34955   0.35345
     Eigenvalues ---    0.35663   0.35992   0.36309   0.36515   0.36703
     Eigenvalues ---    0.37168   0.38935   0.39408   0.43466   0.45497
     Eigenvalues ---    0.47933   0.51953   0.53452   0.57086   0.57140
     Eigenvalues ---    0.84811   0.87311   1.08328
 Eigenvalue     1 is  -1.21D-03 should be greater than     0.000000 Eigenvector:
                          D21       D17       D20       D16       D19
   1                   -0.34648  -0.34311  -0.33473  -0.33136  -0.31837
                          D18       D15       D14       D11       D26
   1                   -0.30663   0.22589   0.21977   0.21397  -0.20989
 Eigenvalue     2 is  -1.09D-03 should be greater than     0.000000 Eigenvector:
                          D39       D37       D33       D31       D30
   1                   -0.29716  -0.29603  -0.29300  -0.29188  -0.29145
                          D28       D36       D34       D38       D32
   1                   -0.29032  -0.28723  -0.28611  -0.28550  -0.28135
 RFO step:  Lambda=-2.90615983D-02 EMin=-1.20983791D-03
 Quintic linear search produced a step of  0.13148.
 Iteration  1 RMS(Cart)=  0.18413789 RMS(Int)=  0.03896482
 Iteration  2 RMS(Cart)=  0.04117506 RMS(Int)=  0.00560039
 Iteration  3 RMS(Cart)=  0.00352351 RMS(Int)=  0.00468331
 Iteration  4 RMS(Cart)=  0.00002629 RMS(Int)=  0.00468328
 Iteration  5 RMS(Cart)=  0.00000003 RMS(Int)=  0.00468328
 ITry= 1 IFail=0 DXMaxC= 9.27D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87588   0.00031   0.00042  -0.00197  -0.00155   2.87433
    R2        2.05499   0.00006   0.00009   0.00112   0.00121   2.05620
    R3        2.05070  -0.00005   0.00014  -0.00063  -0.00049   2.05021
    R4        2.05428   0.00004   0.00005   0.00176   0.00181   2.05609
    R5        2.88139  -0.00038   0.00024   0.00062   0.00087   2.88226
    R6        2.79410  -0.00214  -0.00222  -0.00296  -0.00519   2.78891
    R7        2.05829   0.00018   0.00044  -0.00222  -0.00178   2.05651
    R8        2.29873   0.00315   0.00000   0.00188   0.00188   2.30061
    R9        2.46273  -0.00010  -0.00001  -0.00212  -0.00213   2.46060
   R10        3.69945   0.00084  -0.00661  -0.00649  -0.01310   3.68635
   R11        1.80887   0.00014  -0.00001   0.00059   0.00057   1.80944
   R12        1.91727  -0.00185  -0.00066  -0.00908  -0.00974   1.90753
   R13        1.90703   0.00000   0.00005  -0.00103  -0.00098   1.90605
   R14        2.04355   0.00749   0.00333   0.01283   0.01616   2.05971
   R15        2.89681   0.00840  -0.00434  -0.00164  -0.00598   2.89082
   R16        3.56887   0.02712   0.07896   0.10916   0.18642   3.75529
   R17        2.86277   0.00355   0.00144   0.01187   0.01467   2.87744
   R18        2.62233   0.03224  -0.01912   0.11638   0.09428   2.71661
   R19        2.05033  -0.00061   0.00021  -0.00046  -0.00025   2.05008
   R20        2.04500   0.00094   0.00062   0.00377   0.00438   2.04938
   R21        2.06291  -0.00045   0.00040  -0.00368  -0.00328   2.05963
   R22        1.83016   0.01599  -0.01079   0.07102   0.05582   1.88598
   R23        2.75962   0.02173   0.02176   0.13584   0.16987   2.92949
   R24        2.28440   0.01255  -0.00087   0.01097   0.00823   2.29264
   R25        3.87108   0.00739   0.00614   0.05142   0.05486   3.92594
   R26        2.46076   0.00241  -0.00074  -0.00027  -0.00101   2.45975
   R27        1.87066   0.00746  -0.00518   0.03532   0.02544   1.89610
   R28        3.86804   0.00013  -0.00572   0.00761   0.00363   3.87167
   R29        1.80838   0.00100   0.00066   0.00161   0.00228   1.81066
   R30        4.24569   0.00011  -0.00487  -0.00031  -0.00518   4.24051
    A1        1.95631   0.00050   0.00107  -0.00218  -0.00111   1.95521
    A2        1.91325  -0.00027  -0.00059  -0.00167  -0.00226   1.91099
    A3        1.95276  -0.00016  -0.00034   0.00300   0.00265   1.95541
    A4        1.84380  -0.00005  -0.00037   0.00326   0.00289   1.84669
    A5        1.90245  -0.00018  -0.00026   0.00095   0.00069   1.90314
    A6        1.89108   0.00015   0.00048  -0.00344  -0.00296   1.88813
    A7        1.98437   0.00018  -0.00083   0.01532   0.01441   1.99878
    A8        1.96548  -0.00060  -0.00136   0.01981   0.01838   1.98386
    A9        1.90865  -0.00033   0.00009   0.00463   0.00489   1.91354
   A10        1.87606  -0.00002   0.00248  -0.00757  -0.00546   1.87060
   A11        1.84503  -0.00052  -0.00162  -0.01862  -0.02036   1.82467
   A12        1.87761   0.00138   0.00136  -0.01787  -0.01666   1.86095
   A13        2.12257   0.00478   0.00068  -0.01236  -0.01172   2.11085
   A14        2.10354  -0.00254   0.00000   0.00914   0.00910   2.11264
   A15        2.05678  -0.00221  -0.00063   0.00355   0.00288   2.05966
   A16        2.12445   0.00945   0.00603  -0.02238  -0.01635   2.10810
   A17        1.98593   0.00001   0.00028  -0.00237  -0.00209   1.98384
   A18        1.86342   0.00390   0.00591   0.01663   0.02206   1.88549
   A19        1.92204   0.00066  -0.00209   0.01997   0.01743   1.93947
   A20        1.83311   0.00096   0.00553   0.02973   0.03429   1.86740
   A21        1.76622   0.00668   0.00775   0.08494   0.09557   1.86179
   A22        2.50503  -0.00517   0.00123  -0.07789  -0.08675   2.41828
   A23        1.81187   0.00035   0.00467  -0.00427  -0.00143   1.81044
   A24        1.98759  -0.00719   0.01534  -0.08653  -0.06696   1.92062
   A25        1.70886   0.00103   0.01472  -0.01867  -0.00179   1.70707
   A26        2.07571  -0.00643  -0.00312  -0.03695  -0.04202   2.03369
   A27        1.97417   0.00850  -0.01004   0.04345   0.02632   2.00049
   A28        1.63132   0.00019  -0.02443   0.03061   0.01098   1.64230
   A29        1.84588  -0.00303  -0.00812  -0.01139  -0.01884   1.82703
   A30        1.92783  -0.00148  -0.00315  -0.00458  -0.00779   1.92003
   A31        1.93913   0.00199   0.00335   0.00217   0.00548   1.94462
   A32        1.99379  -0.00096   0.00148  -0.02173  -0.02028   1.97351
   A33        1.90808  -0.00164  -0.00513  -0.01831  -0.02351   1.88456
   A34        1.82750   0.00151   0.00209   0.01575   0.01779   1.84530
   A35        1.86245   0.00051   0.00117   0.02761   0.02878   1.89123
   A36        1.33436  -0.00303  -0.06374  -0.05645  -0.11491   1.21945
   A37        1.99356   0.00780  -0.00275   0.03366   0.02790   2.02146
   A38        2.09403  -0.00546   0.00057  -0.01189  -0.01017   2.08386
   A39        2.09641   0.00277   0.00212   0.00749   0.00761   2.10403
   A40        2.08968   0.00307  -0.00153   0.00913   0.00558   2.09526
   A41        2.14907  -0.01220  -0.03712  -0.12197  -0.16508   1.98399
   A42        1.96074   0.00191   0.00924   0.01033   0.01511   1.97585
   A43        1.63789   0.01036  -0.05289   0.09149   0.02100   1.65889
   A44        2.05870   0.00916   0.01280   0.06771   0.06504   2.12374
   A45        1.99656  -0.00053  -0.00064  -0.00307  -0.00370   1.99285
   A46        1.56761  -0.00078  -0.00163  -0.00506  -0.00783   1.55978
   A47        1.73885   0.00351   0.00486   0.02456   0.02923   1.76807
   A48        1.36531  -0.00053  -0.00682  -0.01245  -0.01720   1.34810
   A49        2.29401   0.00183   0.02794   0.02166   0.05001   2.34401
   A50        1.66064  -0.00327  -0.00303  -0.02759  -0.02835   1.63229
   A51        2.93292  -0.00131  -0.00845  -0.01751  -0.02503   2.90788
   A52        3.30193  -0.00102  -0.00516  -0.02160  -0.02741   3.27452
    D1       -1.06857   0.00004   0.00064   0.01347   0.01420  -1.05437
    D2        3.07533   0.00040  -0.00097  -0.00385  -0.00490   3.07043
    D3        0.98886  -0.00073  -0.00188   0.00281   0.00092   0.98979
    D4       -3.11017  -0.00004   0.00082   0.01182   0.01273  -3.09743
    D5        1.03373   0.00033  -0.00079  -0.00550  -0.00637   1.02737
    D6       -1.05273  -0.00080  -0.00170   0.00116  -0.00055  -1.05328
    D7        1.07469   0.00006   0.00083   0.01533   0.01625   1.09094
    D8       -1.06460   0.00042  -0.00078  -0.00200  -0.00285  -1.06745
    D9        3.13212  -0.00070  -0.00168   0.00467   0.00297   3.13509
   D10       -2.71859   0.00087   0.00921  -0.16934  -0.16013  -2.87872
   D11        0.39622   0.00197   0.01105  -0.15391  -0.14286   0.25336
   D12       -0.53082   0.00020   0.00876  -0.13874  -0.13006  -0.66088
   D13        2.58399   0.00130   0.01061  -0.12331  -0.11279   2.47120
   D14        1.47077   0.00152   0.01069  -0.17147  -0.16069   1.31009
   D15       -1.69760   0.00262   0.01253  -0.15603  -0.14342  -1.84102
   D16       -2.12847   0.00019  -0.00298   0.35801   0.35479  -1.77368
   D17       -0.14743   0.00370   0.00553   0.41140   0.41722   0.26979
   D18        1.95569   0.00039  -0.00282   0.33023   0.32722   2.28291
   D19       -2.34645   0.00391   0.00568   0.38363   0.38965  -1.95680
   D20       -0.02409   0.00034  -0.00278   0.36395   0.36081   0.33672
   D21        1.95695   0.00385   0.00573   0.41735   0.42324   2.38019
   D22        0.31511  -0.00435  -0.01298  -0.09676  -0.10978   0.20533
   D23       -2.80040  -0.00541  -0.01480  -0.11188  -0.12664  -2.92704
   D24        0.04345  -0.00061  -0.00090  -0.01381  -0.01477   0.02868
   D25       -3.12394   0.00055   0.00091   0.00081   0.00178  -3.12215
   D26        2.49278  -0.00494  -0.01665   0.13778   0.12060   2.61338
   D27       -1.48444  -0.00272   0.01203   0.16250   0.17506  -1.30938
   D28       -1.81629   0.00238   0.00624   0.18427   0.18871  -1.62758
   D29        0.30435   0.00064  -0.00015   0.15942   0.15749   0.46184
   D30        2.41235   0.00212   0.00478   0.18165   0.18464   2.59699
   D31        0.78030   0.00087   0.01699   0.13144   0.14365   0.92394
   D32        2.90094  -0.00087   0.01060   0.10659   0.11243   3.01337
   D33       -1.27424   0.00062   0.01554   0.12883   0.13957  -1.13467
   D34        2.49819   0.00026  -0.00341   0.14803   0.14612   2.64431
   D35       -1.66435  -0.00148  -0.00980   0.12319   0.11490  -1.54945
   D36        0.44365   0.00001  -0.00487   0.14542   0.14205   0.58570
   D37        0.31685   0.00225   0.02495   0.15590   0.18591   0.50276
   D38        2.43750   0.00051   0.01856   0.13106   0.15469   2.59219
   D39       -1.73769   0.00199   0.02349   0.15329   0.18184  -1.55585
   D40        0.54105  -0.00017   0.07765  -0.02039   0.04057   0.58161
   D41       -1.57399  -0.00983   0.04078  -0.07829  -0.04977  -1.62375
   D42        2.61746  -0.00346   0.04524  -0.04375  -0.00873   2.60874
   D43        1.58271  -0.00602   0.00429  -0.07404  -0.06839   1.51432
   D44       -1.64314  -0.00071   0.01486  -0.00872   0.00650  -1.63664
   D45       -2.75673  -0.00059   0.01563   0.01055   0.02770  -2.72903
   D46        0.30060   0.00473   0.02620   0.07586   0.10259   0.40319
   D47       -0.99373  -0.00038   0.01737   0.00032   0.02457  -0.96915
   D48        2.06360   0.00494   0.02794   0.06564   0.09946   2.16307
   D49       -0.51464   0.00330  -0.01184   0.03100   0.01506  -0.49958
   D50        2.54269   0.00862  -0.00127   0.09632   0.08995   2.63264
   D51        1.21985   0.00532  -0.05958  -0.01949  -0.06152   1.15833
   D52       -1.41325   0.00448   0.00698   0.04622   0.05333  -1.35992
   D53       -0.78421  -0.00424  -0.07350  -0.10001  -0.15547  -0.93968
   D54        2.86587  -0.00508  -0.00695  -0.03430  -0.04062   2.82525
   D55       -3.08510   0.00032  -0.05089  -0.07463  -0.10414   3.09394
   D56        0.56498  -0.00052   0.01567  -0.00892   0.01072   0.57569
   D57        0.19251   0.00074   0.00425  -0.01843  -0.01390   0.17861
   D58       -2.86515  -0.00454  -0.00663  -0.08342  -0.08851  -2.95366
   D59       -2.87096  -0.00052  -0.00265  -0.00677  -0.00870  -2.87967
   D60        0.11029   0.00050   0.00251   0.01484   0.01871   0.12900
   D61        1.61931  -0.00491  -0.01139  -0.03955  -0.05286   1.56645
   D62       -0.37044   0.00376   0.01842   0.08471   0.10326  -0.26718
   D63        2.68710   0.00865   0.02916   0.14884   0.17788   2.86498
   D64       -0.40441   0.00171  -0.01281   0.00487  -0.01159  -0.41600
   D65       -2.69599  -0.00085  -0.04172  -0.02355  -0.07116  -2.76716
   D66        1.48270  -0.00351   0.04349   0.01293   0.05680   1.53950
   D67       -0.80889  -0.00606   0.01459  -0.01549  -0.00278  -0.81166
   D68       -3.06625   0.00759   0.05005   0.12633   0.18796  -2.87829
   D69        0.92535   0.00504   0.02115   0.09790   0.12839   1.05373
         Item               Value     Threshold  Converged?
 Maximum Force            0.032240     0.000450     NO 
 RMS     Force            0.005542     0.000300     NO 
 Maximum Displacement     0.926669     0.001800     NO 
 RMS     Displacement     0.202364     0.001200     NO 
 Predicted change in Energy=-2.388435D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 14:02:11 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.297360    0.651202    2.745427
      2          6           0       -4.021192    0.745390    1.410989
      3          1           0       -2.798560   -0.307469    2.872307
      4          1           0       -4.017942    0.718697    3.553677
      5          1           0       -2.569255    1.449713    2.872157
      6          6           0       -3.118749    0.601815    0.189801
      7          8           0       -3.508515    0.923261   -0.917849
      8          8           0       -1.905665    0.142067    0.301614
      9          1           0       -1.669921   -0.107024    1.195602
     10          7           0       -4.789675    1.993789    1.240693
     11          1           0       -4.733073   -0.072965    1.322499
     12          1           0       -5.763173    1.786884    1.409275
     13          1           0       -4.513495    2.686190    1.920143
     14          1           0       -5.447862    5.134540   -1.751031
     15          6           0       -6.008200    4.452290   -2.390208
     16          1           0       -7.989684    5.286000   -2.567574
     17          1           0       -6.735583    6.326430   -3.218727
     18          6           0       -7.055903    5.295068   -3.119731
     19          1           0       -7.076465    2.785805   -2.215125
     20          8           0       -4.359560    2.816258   -2.847734
     21          6           0       -4.935481    3.803557   -3.254475
     22          7           0       -6.546683    3.373712   -1.607067
     23          1           0       -7.246221    3.663869   -0.948881
     24          8           0       -4.642484    4.293488   -4.424262
     25          1           0       -7.295723    4.913323   -4.112031
     26          1           0       -5.291658    4.910195   -4.765311
     27         29           0       -5.156541    1.943225   -1.139311
     28         17           0       -6.705326    0.363601   -0.763148
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521029   0.000000
     3  H    1.088095   2.176877   0.000000
     4  H    1.084924   2.142857   1.733255   0.000000
     5  H    1.088034   2.176971   1.772080   1.759985   0.000000
     6  C    2.562336   1.525226   2.850466   3.483944   2.866340
     7  O    3.679429   2.391226   4.047718   4.505098   3.939988
     8  O    2.858016   2.463770   2.758225   3.920475   2.959388
     9  H    2.371798   2.510274   2.031094   3.428635   2.458265
    10  N    2.508738   1.475827   3.452896   2.751604   2.808550
    11  H    2.147187   1.088260   2.489827   2.473115   3.066284
    12  H    3.025775   2.029585   3.913530   2.964004   3.529139
    13  H    2.510230   2.065988   3.579052   2.604810   2.493045
    14  H    6.703963   5.594497   7.616398   7.048707   6.575576
    15  C    6.940582   5.669075   7.787886   7.295931   6.966656
    16  H    8.469193   7.224613   9.371604   8.608409   8.584219
    17  H    8.921924   7.742751   9.829011   9.203135   8.845311
    18  C    8.372110   7.101864   9.242182   8.643307   8.415432
    19  H    6.591301   5.162044   7.331493   6.848838   6.926797
    20  O    6.090911   4.747601   6.701736   6.744964   6.147340
    21  C    6.972776   5.652863   7.681434   7.530549   6.976763
    22  N    6.075719   4.732319   6.903935   6.330633   6.291673
    23  H    6.190119   4.948466   7.081998   6.274460   6.432482
    24  O    8.153530   6.857489   8.820929   8.764513   8.100806
    25  H    9.009846   7.654931   9.811327   9.332835   9.116741
    26  H    8.861571   7.556876   9.579811   9.401945   8.815743
    27  Cu   4.496340   3.037739   5.169022   4.981969   4.798904
    28  Cl   4.899698   3.475228   5.378633   5.097362   5.612679
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.217430   0.000000
     8  O    1.302092   2.160204   0.000000
     9  H    1.900840   2.984727   0.957516   0.000000
    10  N    2.415358   2.728865   3.553625   3.761424   0.000000
    11  H    2.084316   2.740651   3.013748   3.065969   2.069146
    12  H    3.143960   3.353332   4.337361   4.515226   1.009420
    13  H    3.046969   3.488855   3.986599   4.051287   1.008636
    14  H    5.453182   4.710640   6.456415   7.101372   4.387248
    15  C    5.461825   4.568404   6.531058   7.243345   4.551096
    16  H    7.298679   6.468072   8.468032   9.120615   5.965032
    17  H    7.580947   6.700913   8.600422   9.302503   6.514965
    18  C    6.962816   6.045241   8.048849   8.764332   5.920096
    19  H    5.120254   4.228743   6.329336   7.016570   4.218931
    20  O    3.958534   2.834109   4.805340   5.668184   4.192457
    21  C    5.041300   3.973934   5.935660   6.764593   4.847995
    22  N    4.760554   3.963609   5.968721   6.614627   3.619531
    23  H    5.263914   4.634905   6.518310   7.064954   3.690260
    24  O    6.102441   4.993921   6.859911   7.731980   6.115717
    25  H    7.385254   6.361316   8.443807   9.220874   6.592087
    26  H    6.916416   5.820498   7.737811   8.591970   6.695484
    27  Cu   2.778222   1.950734   3.986055   4.670318   2.408645
    28  Cl   3.718655   3.249116   4.921335   5.423421   3.215993
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.127834   0.000000
    13  H    2.831666   1.622169   0.000000
    14  H    6.088975   4.614516   4.510541   0.000000
    15  C    5.990665   4.647633   4.892073   1.089950   0.000000
    16  H    7.379477   5.745997   6.243597   2.674050   2.157037
    17  H    8.098458   6.555262   6.678099   2.287566   2.174380
    18  C    7.344707   5.872853   6.218555   2.117760   1.529758
    19  H    5.116526   3.982318   4.866126   2.895564   1.987213
    20  O    5.087039   4.599116   4.772135   2.785963   2.367266
    21  C    6.001423   5.148068   5.310673   2.072292   1.522675
    22  N    4.873512   3.497174   4.128892   2.080541   1.437569
    23  H    5.043709   3.359077   4.081047   2.457726   2.057117
    24  O    7.217989   6.447415   6.546107   2.915847   2.455152
    25  H    7.807968   6.527492   7.006286   3.006301   2.198850
    26  H    7.887035   6.935626   7.088515   3.026651   2.522742
    27  Cu   3.210118   2.624450   3.213373   3.262447   2.930098
    28  Cl   2.903497   2.762754   4.171162   5.031798   4.455411
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.754783   0.000000
    18  C    1.084854   1.084487   0.000000
    19  H    2.684988   3.695868   2.667421   0.000000
    20  O    4.399536   4.254930   3.672703   2.789749   0.000000
    21  C    3.463759   3.099441   2.595949   2.588413   1.213212
    22  N    2.581021   3.369225   2.497813   0.998017   2.575562
    23  H    2.409193   3.535843   2.722063   1.550222   3.557654
    24  O    3.954253   3.157092   2.920540   3.616305   2.178920
    25  H    1.733730   1.763127   1.089909   2.858786   3.823242
    26  H    3.500090   2.546089   2.443077   3.768557   2.988391
    27  Cu   4.608771   5.101943   4.331800   2.356570   2.077517
    28  Cl   5.397735   6.448730   5.476839   2.848343   3.982920
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.344076   0.000000
    23  H    3.267231   1.003371   0.000000
    24  O    1.301646   3.522577   4.387954   0.000000
    25  H    2.745492   3.034190   3.401339   2.742510   0.000000
    26  H    1.906341   3.729662   4.465287   0.958159   2.107857
    27  Cu   2.825530   2.048800   2.713603   4.071718   4.715362
    28  Cl   4.601344   3.130197   3.349453   5.753529   5.680103
                   26         27         28
    26  H    0.000000
    27  Cu   4.687114   0.000000
    28  Cl   6.219911   2.243980   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 7.75D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.133430   -0.072640   -1.332365
      2          6           0       -2.861911   -0.243874   -0.515390
      3          1           0       -4.988383    0.179941   -0.708498
      4          1           0       -4.384961   -1.012762   -1.811910
      5          1           0       -4.022678    0.684215   -2.106136
      6          6           0       -2.435452    0.998489    0.259841
      7          8           0       -1.315031    1.090869    0.727022
      8          8           0       -3.254312    1.995958    0.432943
      9          1           0       -4.122206    1.850709    0.055450
     10          7           0       -1.699455   -0.680227   -1.313111
     11          1           0       -3.017647   -1.002836    0.248830
     12          1           0       -1.569076   -1.669422   -1.160064
     13          1           0       -1.867641   -0.554195   -2.299608
     14          1           0        2.538018    0.311410   -1.868472
     15          6           0        2.792832   -0.088375   -0.887028
     16          1           0        4.176281   -1.705733   -1.237785
     17          1           0        4.777252   -0.146682   -1.773936
     18          6           0        4.212076   -0.648697   -0.996331
     19          1           0        2.079922   -1.410811    0.413718
     20          8           0        1.502062    1.316577    0.514389
     21          6           0        2.600393    1.098170    0.047646
     22          7           0        1.802122   -1.043711   -0.471778
     23          1           0        1.781475   -1.873555   -1.035414
     24          8           0        3.603961    1.868135    0.354710
     25          1           0        4.772433   -0.577377   -0.064229
     26          1           0        4.462016    1.496994    0.144793
     27         29           0        0.083338   -0.173266    0.225137
     28         17           0       -0.534751   -1.994609    1.381045
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8917017      0.3017337      0.2699262
 Leave Link  202 at Thu Jul 22 14:02:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1558.4356808801 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 14:02:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.55D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.60D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 14:02:12 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 14:02:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999543    0.029538    0.001875    0.006198 Ang=   3.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.02957424729    
 Leave Link  401 at Thu Jul 22 14:02:15 2021, MaxMem=  4294967296 cpu:        50.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.37298311169    
 DIIS: error= 6.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.37298311169     IErMin= 1 ErrMin= 6.17D-03
 ErrMax= 6.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-01 BMatP= 3.02D-01
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.427 Goal=   None    Shift=    0.000
 Gap=     0.426 Goal=   None    Shift=    0.000
 GapD=    0.426 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.94D-03 MaxDP=4.73D-01              OVMax= 5.35D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.68D-03    CP:  9.77D-01
 E= -2747.45661226567     Delta-E=       -0.083629153980 Rises=F Damp=F
 DIIS: error= 9.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.45661226567     IErMin= 2 ErrMin= 9.33D-04
 ErrMax= 9.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-03 BMatP= 3.02D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.33D-03
 Coeff-Com: -0.809D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.802D-01 0.108D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=1.78D-03 MaxDP=2.31D-01 DE=-8.36D-02 OVMax= 1.27D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.26D-03    CP:  9.93D-01  1.06D+00
 E= -2747.45931585720     Delta-E=       -0.002703591533 Rises=F Damp=F
 DIIS: error= 6.11D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.45931585720     IErMin= 3 ErrMin= 6.11D-04
 ErrMax= 6.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-03 BMatP= 7.42D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.11D-03
 Coeff-Com: -0.525D-01 0.498D+00 0.554D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.521D-01 0.495D+00 0.557D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.53D-01 DE=-2.70D-03 OVMax= 8.00D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.36D-04    CP:  9.82D-01  1.08D+00  6.07D-01
 E= -2747.46004612163     Delta-E=       -0.000730264431 Rises=F Damp=F
 DIIS: error= 2.49D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.46004612163     IErMin= 4 ErrMin= 2.49D-04
 ErrMax= 2.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-04 BMatP= 4.32D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03
 Coeff-Com: -0.609D-02-0.107D-01 0.238D+00 0.779D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.608D-02-0.106D-01 0.237D+00 0.779D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=4.15D-04 MaxDP=6.13D-02 DE=-7.30D-04 OVMax= 2.66D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.72D-04    CP:  9.86D-01  1.08D+00  7.51D-01  7.12D-01
 E= -2747.46014370731     Delta-E=       -0.000097585680 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.46014370731     IErMin= 5 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-05 BMatP= 5.15D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com:  0.141D-02-0.493D-01 0.750D-01 0.403D+00 0.570D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.141D-02-0.492D-01 0.750D-01 0.402D+00 0.571D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.92D-02 DE=-9.76D-05 OVMax= 1.54D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.60D-05    CP:  9.84D-01  1.08D+00  7.28D-01  8.45D-01  6.83D-01
 E= -2747.46016765932     Delta-E=       -0.000023952005 Rises=F Damp=F
 DIIS: error= 8.64D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.46016765932     IErMin= 6 ErrMin= 8.64D-05
 ErrMax= 8.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 8.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.197D-01 0.976D-02 0.955D-01 0.241D+00 0.673D+00
 Coeff:      0.113D-02-0.197D-01 0.976D-02 0.955D-01 0.241D+00 0.673D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=5.59D-05 MaxDP=7.42D-03 DE=-2.40D-05 OVMax= 1.70D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  9.85D-01  1.08D+00  7.47D-01  8.18D-01  7.43D-01
                    CP:  1.07D+00
 E= -2747.46017987732     Delta-E=       -0.000012218004 Rises=F Damp=F
 DIIS: error= 8.36D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.46017987732     IErMin= 7 ErrMin= 8.36D-05
 ErrMax= 8.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-06 BMatP= 1.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-03 0.147D-01-0.295D-01-0.142D+00-0.158D+00 0.200D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.237D-03 0.147D-01-0.295D-01-0.142D+00-0.158D+00 0.200D+00
 Coeff:      0.112D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=3.34D-05 MaxDP=3.60D-03 DE=-1.22D-05 OVMax= 3.08D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.90D-05    CP:  9.85D-01  1.08D+00  7.43D-01  8.41D-01  7.84D-01
                    CP:  1.49D+00  1.53D+00
 E= -2747.46019902758     Delta-E=       -0.000019150254 Rises=F Damp=F
 DIIS: error= 7.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.46019902758     IErMin= 8 ErrMin= 7.18D-05
 ErrMax= 7.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 8.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-03 0.195D-01-0.164D-01-0.114D+00-0.234D+00-0.506D+00
 Coeff-Com:  0.314D+00 0.154D+01
 Coeff:     -0.926D-03 0.195D-01-0.164D-01-0.114D+00-0.234D+00-0.506D+00
 Coeff:      0.314D+00 0.154D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=5.96D-05 MaxDP=7.23D-03 DE=-1.92D-05 OVMax= 5.39D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  9.85D-01  1.08D+00  7.42D-01  8.41D-01  9.06D-01
                    CP:  2.00D+00  2.44D+00  2.65D+00
 E= -2747.46022606119     Delta-E=       -0.000027033614 Rises=F Damp=F
 DIIS: error= 5.51D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.46022606119     IErMin= 9 ErrMin= 5.51D-05
 ErrMax= 5.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 6.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.594D-04-0.118D-01 0.327D-01 0.147D+00 0.114D+00-0.479D+00
 Coeff-Com: -0.142D+01 0.658D+00 0.196D+01
 Coeff:     -0.594D-04-0.118D-01 0.327D-01 0.147D+00 0.114D+00-0.479D+00
 Coeff:     -0.142D+01 0.658D+00 0.196D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=9.92D-05 MaxDP=1.10D-02 DE=-2.70D-05 OVMax= 1.02D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.32D-05    CP:  9.86D-01  1.09D+00  7.38D-01  8.70D-01  1.03D+00
                    CP:  2.73D+00  3.00D+00  3.00D+00  2.71D+00
 E= -2747.46025686156     Delta-E=       -0.000030800374 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.46025686156     IErMin=10 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-03-0.134D-01 0.207D-01 0.113D+00 0.143D+00 0.206D-01
 Coeff-Com: -0.788D+00-0.304D+00 0.822D+00 0.985D+00
 Coeff:      0.370D-03-0.134D-01 0.207D-01 0.113D+00 0.143D+00 0.206D-01
 Coeff:     -0.788D+00-0.304D+00 0.822D+00 0.985D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=5.12D-05 MaxDP=5.54D-03 DE=-3.08D-05 OVMax= 4.74D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  9.86D-01  1.09D+00  7.33D-01  8.85D-01  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
 E= -2747.46026211737     Delta-E=       -0.000005255806 Rises=F Damp=F
 DIIS: error= 8.11D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.46026211737     IErMin=11 ErrMin= 8.11D-06
 ErrMax= 8.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03-0.223D-02 0.227D-03 0.837D-02 0.244D-01 0.111D+00
 Coeff-Com:  0.151D-01-0.235D+00-0.135D+00 0.356D+00 0.858D+00
 Coeff:      0.143D-03-0.223D-02 0.227D-03 0.837D-02 0.244D-01 0.111D+00
 Coeff:      0.151D-01-0.235D+00-0.135D+00 0.356D+00 0.858D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=1.28D-03 DE=-5.26D-06 OVMax= 1.26D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.48D-06    CP:  9.86D-01  1.09D+00  7.30D-01  8.92D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.28D+00
 E= -2747.46026258973     Delta-E=       -0.000000472358 Rises=F Damp=F
 DIIS: error= 5.15D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.46026258973     IErMin=12 ErrMin= 5.15D-06
 ErrMax= 5.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 2.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-04 0.180D-02-0.397D-02-0.196D-01-0.183D-01 0.344D-01
 Coeff-Com:  0.175D+00-0.413D-01-0.220D+00-0.637D-01 0.378D+00 0.778D+00
 Coeff:     -0.186D-04 0.180D-02-0.397D-02-0.196D-01-0.183D-01 0.344D-01
 Coeff:      0.175D+00-0.413D-01-0.220D+00-0.637D-01 0.378D+00 0.778D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.49D-06 MaxDP=3.99D-04 DE=-4.72D-07 OVMax= 4.00D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  9.86D-01  1.09D+00  7.29D-01  8.91D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.39D+00  1.30D+00
 E= -2747.46026268913     Delta-E=       -0.000000099406 Rises=F Damp=F
 DIIS: error= 4.57D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.46026268913     IErMin=13 ErrMin= 4.57D-06
 ErrMax= 4.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 8.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-04 0.936D-03-0.105D-02-0.724D-02-0.937D-02-0.179D-01
 Coeff-Com:  0.510D-01 0.279D-01-0.256D-01-0.931D-01-0.585D-01 0.262D+00
 Coeff-Com:  0.870D+00
 Coeff:     -0.343D-04 0.936D-03-0.105D-02-0.724D-02-0.937D-02-0.179D-01
 Coeff:      0.510D-01 0.279D-01-0.256D-01-0.931D-01-0.585D-01 0.262D+00
 Coeff:      0.870D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=2.91D-06 MaxDP=3.58D-04 DE=-9.94D-08 OVMax= 1.61D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  9.86D-01  1.09D+00  7.29D-01  8.90D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.44D+00  1.45D+00  1.43D+00
 E= -2747.46026274439     Delta-E=       -0.000000055257 Rises=F Damp=F
 DIIS: error= 3.79D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.46026274439     IErMin=14 ErrMin= 3.79D-06
 ErrMax= 3.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 3.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.742D-03 0.154D-02 0.789D-02 0.704D-02-0.101D-01
 Coeff-Com: -0.692D-01 0.100D-01 0.852D-01 0.329D-01-0.135D+00-0.306D+00
 Coeff-Com:  0.371D-02 0.137D+01
 Coeff:      0.102D-04-0.742D-03 0.154D-02 0.789D-02 0.704D-02-0.101D-01
 Coeff:     -0.692D-01 0.100D-01 0.852D-01 0.329D-01-0.135D+00-0.306D+00
 Coeff:      0.371D-02 0.137D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=3.06D-06 MaxDP=3.69D-04 DE=-5.53D-08 OVMax= 1.91D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  9.86D-01  1.09D+00  7.29D-01  8.89D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.47D+00  1.59D+00  2.02D+00  1.99D+00
 E= -2747.46026281157     Delta-E=       -0.000000067181 Rises=F Damp=F
 DIIS: error= 3.17D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.46026281157     IErMin=15 ErrMin= 3.17D-06
 ErrMax= 3.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 2.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-04-0.114D-02 0.141D-02 0.987D-02 0.989D-02 0.222D-01
 Coeff-Com: -0.828D-01-0.163D-01 0.462D-01 0.114D+00 0.107D-01-0.437D+00
 Coeff-Com: -0.109D+01 0.610D+00 0.180D+01
 Coeff:      0.354D-04-0.114D-02 0.141D-02 0.987D-02 0.989D-02 0.222D-01
 Coeff:     -0.828D-01-0.163D-01 0.462D-01 0.114D+00 0.107D-01-0.437D+00
 Coeff:     -0.109D+01 0.610D+00 0.180D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=6.14D-06 MaxDP=7.98D-04 DE=-6.72D-08 OVMax= 4.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  9.86D-01  1.09D+00  7.28D-01  8.88D-01  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.51D+00  1.91D+00  3.00D+00  3.00D+00  2.80D+00
 E= -2747.46026291424     Delta-E=       -0.000000102666 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.46026291424     IErMin=16 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-09 BMatP= 1.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-06 0.299D-03-0.915D-03-0.353D-02-0.431D-02 0.162D-01
 Coeff-Com:  0.245D-01-0.126D-02-0.548D-01 0.194D-02 0.935D-01 0.102D+00
 Coeff-Com: -0.347D+00-0.954D+00 0.570D+00 0.156D+01
 Coeff:      0.762D-06 0.299D-03-0.915D-03-0.353D-02-0.431D-02 0.162D-01
 Coeff:      0.245D-01-0.126D-02-0.548D-01 0.194D-02 0.935D-01 0.102D+00
 Coeff:     -0.347D+00-0.954D+00 0.570D+00 0.156D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=6.77D-06 MaxDP=9.44D-04 DE=-1.03D-07 OVMax= 4.68D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.30D-06    CP:  9.86D-01  1.09D+00  7.28D-01  8.88D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.53D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.46026296863     Delta-E=       -0.000000054392 Rises=F Damp=F
 DIIS: error= 5.28D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.46026296863     IErMin=17 ErrMin= 5.28D-07
 ErrMax= 5.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 7.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-05 0.238D-03-0.401D-03-0.214D-02-0.261D-02 0.982D-04
 Coeff-Com:  0.168D-01 0.182D-02-0.164D-01-0.204D-01 0.193D-01 0.109D+00
 Coeff-Com:  0.180D+00-0.284D+00-0.303D+00 0.223D+00 0.108D+01
 Coeff:     -0.605D-05 0.238D-03-0.401D-03-0.214D-02-0.261D-02 0.982D-04
 Coeff:      0.168D-01 0.182D-02-0.164D-01-0.204D-01 0.193D-01 0.109D+00
 Coeff:      0.180D+00-0.284D+00-0.303D+00 0.223D+00 0.108D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.75D-04 DE=-5.44D-08 OVMax= 1.13D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  9.86D-01  1.09D+00  7.28D-01  8.88D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.53D+00  2.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.29D+00
 E= -2747.46026297287     Delta-E=       -0.000000004238 Rises=F Damp=F
 DIIS: error= 3.05D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.46026297287     IErMin=18 ErrMin= 3.05D-07
 ErrMax= 3.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.608D-06-0.200D-04 0.727D-04 0.367D-03 0.795D-04-0.174D-02
 Coeff-Com: -0.292D-02 0.854D-03 0.651D-02-0.308D-02-0.110D-01 0.598D-02
 Coeff-Com:  0.951D-01 0.108D+00-0.163D+00-0.232D+00 0.220D+00 0.977D+00
 Coeff:     -0.608D-06-0.200D-04 0.727D-04 0.367D-03 0.795D-04-0.174D-02
 Coeff:     -0.292D-02 0.854D-03 0.651D-02-0.308D-02-0.110D-01 0.598D-02
 Coeff:      0.951D-01 0.108D+00-0.163D+00-0.232D+00 0.220D+00 0.977D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=6.42D-07 MaxDP=7.03D-05 DE=-4.24D-09 OVMax= 2.60D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  9.86D-01  1.09D+00  7.27D-01  8.89D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.53D+00  2.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.37D+00  1.25D+00
 E= -2747.46026297356     Delta-E=       -0.000000000692 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.46026297356     IErMin=19 ErrMin= 2.79D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-05-0.531D-04 0.832D-04 0.561D-03 0.348D-03 0.441D-03
 Coeff-Com: -0.527D-02 0.951D-03 0.394D-02 0.486D-02-0.763D-02-0.277D-01
 Coeff-Com: -0.459D-01 0.905D-01 0.756D-01-0.824D-01-0.312D+00 0.122D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.108D-05-0.531D-04 0.832D-04 0.561D-03 0.348D-03 0.441D-03
 Coeff:     -0.527D-02 0.951D-03 0.394D-02 0.486D-02-0.763D-02-0.277D-01
 Coeff:     -0.459D-01 0.905D-01 0.756D-01-0.824D-01-0.312D+00 0.122D+00
 Coeff:      0.118D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.14D-07 MaxDP=5.13D-05 DE=-6.92D-10 OVMax= 1.71D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  9.86D-01  1.09D+00  7.27D-01  8.89D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.53D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00  1.39D+00  1.69D+00
 E= -2747.46026297392     Delta-E=       -0.000000000357 Rises=F Damp=F
 DIIS: error= 2.33D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46026297392     IErMin=20 ErrMin= 2.33D-07
 ErrMax= 2.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-06 0.469D-05-0.217D-04-0.896D-04-0.710D-04 0.773D-03
 Coeff-Com:  0.481D-03 0.130D-03-0.219D-02 0.146D-02 0.273D-02-0.562D-02
 Coeff-Com: -0.457D-01-0.312D-01 0.797D-01 0.807D-01-0.145D+00-0.365D+00
 Coeff-Com:  0.228D+00 0.120D+01
 Coeff:      0.219D-06 0.469D-05-0.217D-04-0.896D-04-0.710D-04 0.773D-03
 Coeff:      0.481D-03 0.130D-03-0.219D-02 0.146D-02 0.273D-02-0.562D-02
 Coeff:     -0.457D-01-0.312D-01 0.797D-01 0.807D-01-0.145D+00-0.365D+00
 Coeff:      0.228D+00 0.120D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=3.95D-05 DE=-3.57D-10 OVMax= 1.48D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.46026297409     Delta-E=       -0.000000000171 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46026297409     IErMin=20 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 9.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04-0.315D-04-0.264D-03-0.306D-04-0.360D-03 0.298D-02
 Coeff-Com: -0.145D-02-0.155D-02-0.222D-02 0.595D-02 0.152D-01 0.221D-01
 Coeff-Com: -0.646D-01-0.344D-01 0.624D-01 0.194D+00-0.122D+00-0.777D+00
 Coeff-Com:  0.925D-01 0.161D+01
 Coeff:      0.193D-04-0.315D-04-0.264D-03-0.306D-04-0.360D-03 0.298D-02
 Coeff:     -0.145D-02-0.155D-02-0.222D-02 0.595D-02 0.152D-01 0.221D-01
 Coeff:     -0.646D-01-0.344D-01 0.624D-01 0.194D+00-0.122D+00-0.777D+00
 Coeff:      0.925D-01 0.161D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.28D-07 MaxDP=6.17D-05 DE=-1.71D-10 OVMax= 1.91D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.15D-07    CP:  1.00D+00
 E= -2747.46026297442     Delta-E=       -0.000000000334 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46026297442     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 6.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-05 0.245D-04-0.372D-04-0.337D-03-0.152D-03-0.247D-03
 Coeff-Com:  0.123D-02-0.994D-03-0.673D-03 0.516D-02 0.299D-01 0.152D-01
 Coeff-Com: -0.508D-01-0.509D-01 0.964D-01 0.247D+00-0.168D+00-0.858D+00
 Coeff-Com:  0.413D-01 0.169D+01
 Coeff:      0.163D-05 0.245D-04-0.372D-04-0.337D-03-0.152D-03-0.247D-03
 Coeff:      0.123D-02-0.994D-03-0.673D-03 0.516D-02 0.299D-01 0.152D-01
 Coeff:     -0.508D-01-0.509D-01 0.964D-01 0.247D+00-0.168D+00-0.858D+00
 Coeff:      0.413D-01 0.169D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=7.05D-05 DE=-3.34D-10 OVMax= 2.05D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.99D+00
 E= -2747.46026297449     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 8.11D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46026297449     IErMin=20 ErrMin= 8.11D-08
 ErrMax= 8.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 3.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-04-0.145D-03 0.382D-03-0.141D-02 0.132D-02 0.107D-03
 Coeff-Com:  0.717D-03-0.344D-02-0.710D-02-0.137D-01 0.337D-01 0.217D-01
 Coeff-Com: -0.290D-01-0.122D+00 0.517D-01 0.479D+00 0.937D-02-0.953D+00
 Coeff-Com: -0.155D+00 0.169D+01
 Coeff:      0.754D-04-0.145D-03 0.382D-03-0.141D-02 0.132D-02 0.107D-03
 Coeff:      0.717D-03-0.344D-02-0.710D-02-0.137D-01 0.337D-01 0.217D-01
 Coeff:     -0.290D-01-0.122D+00 0.517D-01 0.479D+00 0.937D-02-0.953D+00
 Coeff:     -0.155D+00 0.169D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=5.28D-05 DE=-7.09D-11 OVMax= 1.56D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.45D-08    CP:  1.00D+00  2.66D+00  1.65D+00
 E= -2747.46026297460     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46026297460     IErMin=20 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 1.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-04 0.161D-03-0.188D-03 0.360D-03-0.381D-03 0.404D-03
 Coeff-Com: -0.347D-03-0.302D-02-0.127D-01-0.676D-03 0.217D-01 0.144D-01
 Coeff-Com: -0.539D-01-0.772D-01 0.150D+00 0.299D+00-0.192D+00-0.653D+00
 Coeff-Com:  0.372D+00 0.114D+01
 Coeff:     -0.220D-04 0.161D-03-0.188D-03 0.360D-03-0.381D-03 0.404D-03
 Coeff:     -0.347D-03-0.302D-02-0.127D-01-0.676D-03 0.217D-01 0.144D-01
 Coeff:     -0.539D-01-0.772D-01 0.150D+00 0.299D+00-0.192D+00-0.653D+00
 Coeff:      0.372D+00 0.114D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.34D-05 DE=-1.03D-10 OVMax= 6.36D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.23D-08    CP:  1.00D+00  2.95D+00  1.93D+00  1.30D+00
 E= -2747.46026297460     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46026297460     IErMin=20 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 3.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-05 0.794D-05-0.402D-05-0.917D-04 0.265D-03 0.391D-03
 Coeff-Com: -0.107D-02-0.545D-02-0.442D-02 0.917D-02 0.994D-02-0.898D-02
 Coeff-Com: -0.371D-01 0.800D-02 0.111D+00 0.583D-01-0.220D+00-0.203D+00
 Coeff-Com:  0.445D+00 0.839D+00
 Coeff:      0.995D-05 0.794D-05-0.402D-05-0.917D-04 0.265D-03 0.391D-03
 Coeff:     -0.107D-02-0.545D-02-0.442D-02 0.917D-02 0.994D-02-0.898D-02
 Coeff:     -0.371D-01 0.800D-02 0.111D+00 0.583D-01-0.220D+00-0.203D+00
 Coeff:      0.445D+00 0.839D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=5.48D-08 MaxDP=7.77D-06 DE=-7.28D-12 OVMax= 2.15D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.09D-08    CP:  1.00D+00  3.00D+00  2.05D+00  1.28D+00  1.51D+00
 E= -2747.46026297464     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 6.32D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46026297464     IErMin=20 ErrMin= 6.32D-09
 ErrMax= 6.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 1.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-03-0.188D-03-0.107D-03-0.110D-03 0.583D-03 0.139D-02
 Coeff-Com:  0.226D-02-0.504D-02-0.359D-02 0.347D-02 0.178D-01-0.429D-02
 Coeff-Com: -0.691D-01-0.259D-01 0.132D+00 0.841D-01-0.220D+00-0.164D+00
 Coeff-Com:  0.260D+00 0.991D+00
 Coeff:      0.201D-03-0.188D-03-0.107D-03-0.110D-03 0.583D-03 0.139D-02
 Coeff:      0.226D-02-0.504D-02-0.359D-02 0.347D-02 0.178D-01-0.429D-02
 Coeff:     -0.691D-01-0.259D-01 0.132D+00 0.841D-01-0.220D+00-0.164D+00
 Coeff:      0.260D+00 0.991D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=3.57D-08 MaxDP=4.58D-06 DE=-3.91D-11 OVMax= 9.74D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  3.00D+00  1.97D+00  1.35D+00  1.79D+00
                    CP:  1.64D+00
 E= -2747.46026297463     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.30D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46026297464     IErMin=20 ErrMin= 3.30D-09
 ErrMax= 3.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 4.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-04 0.444D-04-0.821D-04 0.293D-04 0.636D-03 0.203D-02
 Coeff-Com: -0.516D-03-0.340D-02-0.123D-02 0.859D-02 0.723D-02-0.274D-01
 Coeff-Com: -0.333D-01 0.385D-01 0.726D-01-0.474D-01-0.130D+00-0.444D-01
 Coeff-Com:  0.295D+00 0.863D+00
 Coeff:     -0.332D-04 0.444D-04-0.821D-04 0.293D-04 0.636D-03 0.203D-02
 Coeff:     -0.516D-03-0.340D-02-0.123D-02 0.859D-02 0.723D-02-0.274D-01
 Coeff:     -0.333D-01 0.385D-01 0.726D-01-0.474D-01-0.130D+00-0.444D-01
 Coeff:      0.295D+00 0.863D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=5.91D-09 MaxDP=6.54D-07 DE= 1.55D-11 OVMax= 2.58D-07

 SCF Done:  E(UBHandHLYP) =  -2747.46026297     A.U. after   27 cycles
            NFock= 27  Conv=0.59D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739343432107D+03 PE=-9.624571317773D+03 EE= 2.579331941811D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 22 14:05:54 2021, MaxMem=  4294967296 cpu:      3495.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17209513D+03


 **** Warning!!: The largest beta MO coefficient is  0.17504798D+03

 Leave Link  801 at Thu Jul 22 14:05:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 14:05:55 2021, MaxMem=  4294967296 cpu:         7.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 14:05:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 14:10:08 2021, MaxMem=  4294967296 cpu:      4008.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+02 2.22D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 7.48D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-01 1.33D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-03 6.31D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.30D-05 7.43D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.04D-07 4.96D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.36D-09 4.00D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-11 3.74D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.58D-13 2.71D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.10D-15 4.18D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.41D-16 1.82D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      124.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 14:27:28 2021, MaxMem=  4294967296 cpu:     16629.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 14:27:29 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 14:27:29 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 14:30:58 2021, MaxMem=  4294967296 cpu:      3351.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.86528229D-01-1.57248485D-01-3.37628359D+00
 Polarizability= 1.54514376D+02-1.24769484D+00 1.14716931D+02
                -6.98797766D-01-5.65959265D-01 1.03307050D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000500596   -0.000150118    0.000483431
      2        6           0.000465826    0.004073857    0.001118796
      3        1           0.000052447   -0.000024854    0.000002444
      4        1           0.000041562    0.000454506   -0.000059921
      5        1           0.000036070   -0.000069637    0.000083332
      6        6           0.001644083    0.002387108    0.002121680
      7        8           0.000417139    0.002509099   -0.000532206
      8        8          -0.001641631   -0.003671969   -0.000610896
      9        1           0.000011595    0.000159189    0.000257989
     10        7          -0.003699312   -0.006478146   -0.000623172
     11        1           0.001520025   -0.001477849   -0.001272956
     12        1          -0.000206941    0.000979741    0.001293209
     13        1           0.003094292    0.001487654   -0.002544046
     14        1          -0.000442792   -0.003274735    0.004829617
     15        6           0.006780696    0.021155024   -0.009177431
     16        1           0.000785185    0.002504437    0.001503393
     17        1          -0.000026323    0.000268476   -0.000281100
     18        6          -0.000906819   -0.003274445   -0.006748345
     19        1          -0.009950410   -0.011945097   -0.009306443
     20        8           0.004247768    0.003370212    0.003488314
     21        6          -0.005346376   -0.002639746   -0.004642324
     22        7          -0.002410201   -0.012396649    0.005924400
     23        1           0.002928875    0.005918174    0.011092356
     24        8           0.001490179   -0.000934936   -0.001048030
     25        1          -0.000644788   -0.001218518    0.001059290
     26        1           0.002241235    0.003520806    0.002038549
     27       29           0.000446132   -0.002864670    0.001060853
     28       17          -0.000426923    0.001633088    0.000489218
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021155024 RMS     0.004426886
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 14:30:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.010535986 RMS     0.002018016
 Search for a local minimum.
 Step number   9 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20180D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.37D-02 DEPred=-2.39D-02 R= 9.92D-01
 TightC=F SS=  1.41D+00  RLast= 1.31D+00 DXNew= 4.0363D+00 3.9308D+00
 Trust test= 9.92D-01 RLast= 1.31D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00020   0.00068   0.00167   0.00319   0.00324
     Eigenvalues ---    0.00340   0.00444   0.00910   0.01210   0.01419
     Eigenvalues ---    0.01508   0.02552   0.02896   0.03235   0.03653
     Eigenvalues ---    0.03793   0.03930   0.04030   0.04161   0.04302
     Eigenvalues ---    0.04408   0.04744   0.04841   0.04938   0.05191
     Eigenvalues ---    0.05402   0.05530   0.06249   0.06678   0.06941
     Eigenvalues ---    0.07110   0.07629   0.08638   0.10105   0.11380
     Eigenvalues ---    0.13085   0.13135   0.13291   0.13378   0.14986
     Eigenvalues ---    0.15626   0.15702   0.16232   0.16526   0.16832
     Eigenvalues ---    0.17155   0.18503   0.19179   0.20649   0.21989
     Eigenvalues ---    0.22414   0.24149   0.24543   0.28723   0.30452
     Eigenvalues ---    0.30724   0.31571   0.32765   0.34548   0.35185
     Eigenvalues ---    0.35333   0.35346   0.35569   0.35835   0.36372
     Eigenvalues ---    0.36719   0.36858   0.39052   0.40108   0.47506
     Eigenvalues ---    0.48053   0.51778   0.53236   0.56627   0.56995
     Eigenvalues ---    0.76272   0.85112   0.96250
 RFO step:  Lambda=-9.05951564D-03 EMin= 2.04142072D-04
 Quintic linear search produced a step of  0.64570.
 Iteration  1 RMS(Cart)=  0.20917041 RMS(Int)=  0.02981069
 Iteration  2 RMS(Cart)=  0.03519384 RMS(Int)=  0.00264789
 Iteration  3 RMS(Cart)=  0.00190334 RMS(Int)=  0.00193000
 Iteration  4 RMS(Cart)=  0.00000709 RMS(Int)=  0.00192999
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00192999
 ITry= 1 IFail=0 DXMaxC= 7.99D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87433   0.00026  -0.00100   0.00183   0.00083   2.87516
    R2        2.05620   0.00005   0.00078  -0.00052   0.00027   2.05647
    R3        2.05021  -0.00004  -0.00032   0.00006  -0.00026   2.04995
    R4        2.05609  -0.00002   0.00117  -0.00075   0.00041   2.05650
    R5        2.88226  -0.00180   0.00056  -0.00188  -0.00132   2.88094
    R6        2.78891  -0.00275  -0.00335  -0.00687  -0.01022   2.77869
    R7        2.05651   0.00022  -0.00115   0.00182   0.00068   2.05719
    R8        2.30061   0.00111   0.00121  -0.00433  -0.00311   2.29749
    R9        2.46060  -0.00031  -0.00138   0.00216   0.00078   2.46138
   R10        3.68635   0.00091  -0.00846   0.04395   0.03549   3.72184
   R11        1.80944   0.00020   0.00037  -0.00040  -0.00003   1.80941
   R12        1.90753   0.00021  -0.00629   0.00303  -0.00327   1.90426
   R13        1.90605   0.00015  -0.00063   0.00182   0.00119   1.90723
   R14        2.05971   0.00055   0.01043  -0.00901   0.00143   2.06113
   R15        2.89082   0.00172  -0.00386  -0.00798  -0.01184   2.87898
   R16        3.75529   0.00992   0.12037  -0.00340   0.11588   3.87116
   R17        2.87744   0.00062   0.00947  -0.00940   0.00100   2.87844
   R18        2.71661   0.01054   0.06088  -0.02258   0.03910   2.75571
   R19        2.05008   0.00007  -0.00016   0.00046   0.00030   2.05037
   R20        2.04938   0.00027   0.00283   0.00146   0.00429   2.05367
   R21        2.05963  -0.00040  -0.00212  -0.00107  -0.00319   2.05644
   R22        1.88598   0.00536   0.03605  -0.01206   0.02419   1.91017
   R23        2.92949   0.00687   0.10969  -0.01924   0.09318   3.02268
   R24        2.29264   0.00222   0.00532  -0.00353   0.00098   2.29361
   R25        3.92594   0.00188   0.03542  -0.04810  -0.01439   3.91155
   R26        2.45975   0.00092  -0.00065   0.00030  -0.00035   2.45941
   R27        1.89610   0.00282   0.01643  -0.00504   0.01006   1.90615
   R28        3.87167   0.00065   0.00234   0.02109   0.02388   3.89555
   R29        1.81066   0.00002   0.00147  -0.00078   0.00069   1.81135
   R30        4.24051  -0.00077  -0.00335  -0.01363  -0.01697   4.22354
    A1        1.95521   0.00006  -0.00071   0.00115   0.00044   1.95565
    A2        1.91099  -0.00010  -0.00146   0.00095  -0.00051   1.91048
    A3        1.95541   0.00010   0.00171  -0.00022   0.00150   1.95691
    A4        1.84669   0.00016   0.00187   0.00147   0.00334   1.85003
    A5        1.90314  -0.00008   0.00044  -0.00286  -0.00242   1.90072
    A6        1.88813  -0.00014  -0.00191  -0.00045  -0.00236   1.88577
    A7        1.99878   0.00057   0.00931   0.00210   0.01125   2.01003
    A8        1.98386   0.00186   0.01187   0.00427   0.01600   1.99986
    A9        1.91354  -0.00040   0.00316   0.00262   0.00603   1.91957
   A10        1.87060  -0.00221  -0.00352   0.00253  -0.00152   1.86908
   A11        1.82467   0.00013  -0.01315  -0.00465  -0.01795   1.80671
   A12        1.86095  -0.00014  -0.01076  -0.00841  -0.01935   1.84160
   A13        2.11085  -0.00109  -0.00757  -0.00123  -0.00890   2.10195
   A14        2.11264   0.00015   0.00588  -0.00655  -0.00078   2.11186
   A15        2.05966   0.00094   0.00186   0.00788   0.00963   2.06930
   A16        2.10810   0.00024  -0.01056  -0.02144  -0.03200   2.07610
   A17        1.98384  -0.00021  -0.00135   0.00020  -0.00115   1.98270
   A18        1.88549   0.00164   0.01425   0.00196   0.01578   1.90127
   A19        1.93947  -0.00005   0.01126  -0.00826   0.00259   1.94205
   A20        1.86740   0.00040   0.02214  -0.00291   0.01841   1.88581
   A21        1.86179   0.00298   0.06171  -0.00819   0.05423   1.91602
   A22        2.41828  -0.00228  -0.05601  -0.01370  -0.07275   2.34553
   A23        1.81044  -0.00084  -0.00092  -0.00547  -0.00630   1.80414
   A24        1.92062  -0.00280  -0.04324  -0.00488  -0.04744   1.87318
   A25        1.70707  -0.00049  -0.00116  -0.03684  -0.03544   1.67163
   A26        2.03369  -0.00137  -0.02714   0.00602  -0.02150   2.01218
   A27        2.00049   0.00146   0.01700  -0.00600   0.00710   2.00759
   A28        1.64230   0.00129   0.00709   0.06803   0.07613   1.71843
   A29        1.82703   0.00008  -0.01217   0.01787   0.00806   1.83510
   A30        1.92003   0.00010  -0.00503   0.00158  -0.00353   1.91650
   A31        1.94462   0.00030   0.00354  -0.00212   0.00141   1.94603
   A32        1.97351  -0.00069  -0.01309  -0.00628  -0.01934   1.95416
   A33        1.88456  -0.00085  -0.01518  -0.00636  -0.02166   1.86291
   A34        1.84530   0.00061   0.01149   0.01199   0.02345   1.86875
   A35        1.89123   0.00053   0.01858   0.00178   0.02044   1.91167
   A36        1.21945   0.00030  -0.07420   0.02645  -0.04835   1.17110
   A37        2.02146   0.00209   0.01802  -0.00770   0.00789   2.02936
   A38        2.08386  -0.00125  -0.00656   0.01468   0.00820   2.09206
   A39        2.10403   0.00085   0.00492  -0.00833  -0.00493   2.09910
   A40        2.09526   0.00042   0.00360  -0.00628  -0.00418   2.09108
   A41        1.98399  -0.00074  -0.10659   0.06910  -0.04430   1.93970
   A42        1.97585  -0.00116   0.00975  -0.01734  -0.01245   1.96340
   A43        1.65889   0.00391   0.01356   0.05767   0.07177   1.73066
   A44        2.12374   0.00064   0.04200  -0.10487  -0.07471   2.04903
   A45        1.99285  -0.00002  -0.00239   0.00196  -0.00043   1.99242
   A46        1.55978  -0.00071  -0.00505  -0.02523  -0.03049   1.52929
   A47        1.76807   0.00144   0.01887  -0.03864  -0.01667   1.75141
   A48        1.34810   0.00052  -0.01111   0.01634   0.00822   1.35632
   A49        2.34401   0.00175   0.03229   0.15947   0.19096   2.53497
   A50        1.63229  -0.00163  -0.01830  -0.00961  -0.01832   1.61398
   A51        2.90788  -0.00018  -0.01616  -0.00888  -0.02227   2.88561
   A52        3.27452  -0.00067  -0.01770  -0.09428  -0.11323   3.16129
    D1       -1.05437  -0.00046   0.00917  -0.00978  -0.00049  -1.05486
    D2        3.07043   0.00055  -0.00316  -0.01860  -0.02187   3.04857
    D3        0.98979  -0.00021   0.00060  -0.01253  -0.01195   0.97783
    D4       -3.09743  -0.00063   0.00822  -0.01290  -0.00456  -3.10200
    D5        1.02737   0.00038  -0.00411  -0.02172  -0.02593   1.00143
    D6       -1.05328  -0.00038  -0.00035  -0.01565  -0.01602  -1.06930
    D7        1.09094  -0.00045   0.01049  -0.01284  -0.00222   1.08872
    D8       -1.06745   0.00055  -0.00184  -0.02165  -0.02360  -1.09104
    D9        3.13509  -0.00021   0.00192  -0.01558  -0.01368   3.12141
   D10       -2.87872   0.00156  -0.10339   0.11871   0.01535  -2.86337
   D11        0.25336   0.00163  -0.09224   0.13110   0.03880   0.29217
   D12       -0.66088   0.00266  -0.08398   0.12793   0.04388  -0.61700
   D13        2.47120   0.00272  -0.07283   0.14031   0.06733   2.53853
   D14        1.31009   0.00165  -0.10376   0.11744   0.01385   1.32393
   D15       -1.84102   0.00171  -0.09261   0.12983   0.03730  -1.80372
   D16       -1.77368   0.00091   0.22909   0.08873   0.31765  -1.45603
   D17        0.26979   0.00236   0.26940   0.08173   0.35140   0.62119
   D18        2.28291   0.00056   0.21129   0.08086   0.29202   2.57493
   D19       -1.95680   0.00200   0.25160   0.07386   0.32577  -1.63103
   D20        0.33672   0.00146   0.23297   0.08881   0.32142   0.65814
   D21        2.38019   0.00290   0.27328   0.08181   0.35517   2.73536
   D22        0.20533  -0.00194  -0.07089  -0.09104  -0.16192   0.04341
   D23       -2.92704  -0.00200  -0.08177  -0.10298  -0.18475  -3.11179
   D24        0.02868  -0.00019  -0.00953  -0.02639  -0.03605  -0.00737
   D25       -3.12215  -0.00013   0.00115  -0.01440  -0.01313  -3.13528
   D26        2.61338  -0.00322   0.07787  -0.18042  -0.10255   2.51082
   D27       -1.30938  -0.00134   0.11304  -0.02917   0.08387  -1.22550
   D28       -1.62758   0.00162   0.12185   0.08513   0.20641  -1.42117
   D29        0.46184   0.00081   0.10169   0.07684   0.17803   0.63987
   D30        2.59699   0.00122   0.11922   0.07296   0.19162   2.78861
   D31        0.92394   0.00047   0.09275   0.03490   0.12606   1.05001
   D32        3.01337  -0.00034   0.07259   0.02661   0.09768   3.11105
   D33       -1.13467   0.00007   0.09012   0.02273   0.11127  -1.02340
   D34        2.64431   0.00139   0.09435   0.09425   0.18942   2.83373
   D35       -1.54945   0.00058   0.07419   0.08596   0.16103  -1.38841
   D36        0.58570   0.00099   0.09172   0.08208   0.17462   0.76033
   D37        0.50276   0.00117   0.12004   0.06910   0.19040   0.69316
   D38        2.59219   0.00036   0.09988   0.06082   0.16201   2.75420
   D39       -1.55585   0.00077   0.11741   0.05694   0.17560  -1.38025
   D40        0.58161  -0.00170   0.02619  -0.19896  -0.17241   0.40920
   D41       -1.62375  -0.00408  -0.03213  -0.11481  -0.15046  -1.77421
   D42        2.60874  -0.00285  -0.00564  -0.12841  -0.13637   2.47237
   D43        1.51432  -0.00258  -0.04416   0.03805  -0.00505   1.50927
   D44       -1.63664   0.00008   0.00420   0.04663   0.05125  -1.58539
   D45       -2.72903  -0.00019   0.01788   0.02736   0.04605  -2.68298
   D46        0.40319   0.00247   0.06624   0.03594   0.10235   0.50554
   D47       -0.96915  -0.00030   0.01587   0.02224   0.04082  -0.92833
   D48        2.16307   0.00236   0.06422   0.03082   0.09713   2.26019
   D49       -0.49958   0.00083   0.00973   0.03862   0.04671  -0.45287
   D50        2.63264   0.00349   0.05808   0.04720   0.10301   2.73565
   D51        1.15833   0.00015  -0.03972  -0.15552  -0.19278   0.96555
   D52       -1.35992   0.00160   0.03444  -0.04342  -0.01254  -1.37246
   D53       -0.93968  -0.00265  -0.10039  -0.13713  -0.23228  -1.17196
   D54        2.82525  -0.00121  -0.02623  -0.02502  -0.05204   2.77321
   D55        3.09394  -0.00195  -0.06724  -0.15507  -0.21561   2.87834
   D56        0.57569  -0.00051   0.00692  -0.04296  -0.03537   0.54032
   D57        0.17861  -0.00008  -0.00897  -0.03149  -0.04094   0.13767
   D58       -2.95366  -0.00273  -0.05715  -0.04001  -0.09698  -3.05064
   D59       -2.87967  -0.00020  -0.00562  -0.08815  -0.09425  -2.97392
   D60        0.12900   0.00047   0.01208   0.00613   0.01898   0.14798
   D61        1.56645  -0.00198  -0.03413  -0.04846  -0.08636   1.48009
   D62       -0.26718   0.00250   0.06667   0.08089   0.14785  -0.11933
   D63        2.86498   0.00517   0.11485   0.08963   0.20419   3.06917
   D64       -0.41600   0.00086  -0.00748   0.02315   0.01539  -0.40061
   D65       -2.76716  -0.00130  -0.04595  -0.14205  -0.18734  -2.95450
   D66        1.53950  -0.00028   0.03667   0.06898   0.10483   1.64433
   D67       -0.81166  -0.00244  -0.00179  -0.09622  -0.09790  -0.90956
   D68       -2.87829   0.00307   0.12137   0.07234   0.19368  -2.68462
   D69        1.05373   0.00091   0.08290  -0.09287  -0.00905   1.04468
         Item               Value     Threshold  Converged?
 Maximum Force            0.010536     0.000450     NO 
 RMS     Force            0.002018     0.000300     NO 
 Maximum Displacement     0.799459     0.001800     NO 
 RMS     Displacement     0.220849     0.001200     NO 
 Predicted change in Energy=-1.182703D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 14:30:58 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.298184    0.697133    2.706482
      2          6           0       -4.014783    0.826063    1.370547
      3          1           0       -2.929464   -0.312512    2.876543
      4          1           0       -3.995837    0.900284    3.511947
      5          1           0       -2.468102    1.395245    2.795335
      6          6           0       -3.163394    0.512893    0.145295
      7          8           0       -3.529453    0.854447   -0.962616
      8          8           0       -2.040125   -0.136922    0.257203
      9          1           0       -1.823369   -0.375325    1.158859
     10          7           0       -4.643000    2.134881    1.137163
     11          1           0       -4.823664    0.099969    1.310664
     12          1           0       -5.547319    2.147425    1.581564
     13          1           0       -4.090440    2.881767    1.531439
     14          1           0       -5.720673    5.056612   -1.580299
     15          6           0       -6.126318    4.401564   -2.352311
     16          1           0       -8.085759    5.208756   -2.709507
     17          1           0       -6.808495    6.199971   -3.360276
     18          6           0       -7.123547    5.170876   -3.209469
     19          1           0       -7.182283    2.646277   -2.332666
     20          8           0       -4.291054    2.931125   -2.675084
     21          6           0       -4.884616    3.907875   -3.083471
     22          7           0       -6.667394    3.224483   -1.682803
     23          1           0       -7.342290    3.484110   -0.979545
     24          8           0       -4.427295    4.559181   -4.113258
     25          1           0       -7.283547    4.694239   -4.174582
     26          1           0       -4.990865    5.277567   -4.404939
     27         29           0       -5.200416    1.881770   -1.140023
     28         17           0       -6.698266    0.303155   -0.630472
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.521467   0.000000
     3  H    1.088236   2.177682   0.000000
     4  H    1.084788   2.142770   1.735444   0.000000
     5  H    1.088252   2.178581   1.770843   1.758549   0.000000
     6  C    2.571341   1.524527   2.862820   3.489610   2.878314
     7  O    3.679744   2.383275   4.057207   4.499036   3.942223
     8  O    2.877034   2.462956   2.771768   3.936237   2.995465
     9  H    2.391732   2.508076   2.043974   3.447292   2.495727
    10  N    2.517621   1.470418   3.457077   2.753661   2.833157
    11  H    2.152209   1.088617   2.492010   2.484240   3.070938
    12  H    2.902998   2.034500   3.818564   2.772874   3.394200
    13  H    2.604040   2.063378   3.655214   2.803147   2.537550
    14  H    6.576474   5.432780   7.515437   6.795667   6.567420
    15  C    6.878411   5.576958   7.731967   7.154539   6.994194
    16  H    8.521066   7.240696   9.395517   8.602144   8.740951
    17  H    8.911177   7.685336   9.816172   9.122783   8.933977
    18  C    8.345433   7.036928   9.203120   8.555580   8.484470
    19  H    6.654202   5.201925   7.346888   6.881964   7.077074
    20  O    5.910818   4.568889   6.572342   6.518498   5.967208
    21  C    6.808024   5.485658   7.560163   7.303086   6.834706
    22  N    6.083165   4.702309   6.875325   6.286854   6.405769
    23  H    6.140752   4.864200   6.982606   6.168338   6.509285
    24  O    7.918280   6.646687   8.650677   8.468614   7.847138
    25  H    8.899945   7.509731   9.682147   9.180733   9.091294
    26  H    8.626579   7.356960   9.408419   9.100976   8.560415
    27  Cu   4.451681   2.970388   5.109296   4.904605   4.815526
    28  Cl   4.780276   3.388006   5.184792   4.981899   5.551855
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.215782   0.000000
     8  O    1.302504   2.165381   0.000000
     9  H    1.900503   2.987260   0.957498   0.000000
    10  N    2.409124   2.699734   3.565162   3.775172   0.000000
    11  H    2.070046   2.722503   2.985631   3.041500   2.050270
    12  H    3.227641   3.495201   4.390056   4.517826   1.007692
    13  H    2.896959   3.262674   3.865223   3.985859   1.009265
    14  H    5.492061   4.779243   6.625380   7.224812   4.133097
    15  C    5.489874   4.610531   6.641115   7.325460   4.417523
    16  H    7.377717   6.539996   8.598101   9.239251   6.008175
    17  H    7.610430   6.713830   8.716635   9.407900   6.437490
    18  C    6.973812   6.049579   8.125990   8.828053   5.853510
    19  H    5.181031   4.293117   6.394952   7.073810   4.330034
    20  O    3.882525   2.797351   4.803947   5.632158   3.910383
    21  C    4.991336   3.957008   5.967548   6.761243   4.584281
    22  N    4.792982   3.997801   6.039395   6.670700   3.638353
    23  H    5.249435   4.631753   6.538683   7.065869   3.686060
    24  O    6.008757   4.945474   6.844918   7.676262   5.787113
    25  H    7.288392   6.257311   8.394899   9.162948   6.460452
    26  H    6.837134   5.792176   7.730403   8.540730   6.380625
    27  Cu   2.770438   1.969513   4.001850   4.667311   2.358040
    28  Cl   3.625068   3.233514   4.762343   5.237047   3.271676
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.188410   0.000000
    13  H    2.885265   1.632258   0.000000
    14  H    5.807805   4.300093   4.131649   0.000000
    15  C    5.798104   4.570750   4.640915   1.090705   0.000000
    16  H    7.273427   5.850532   6.274000   2.625241   2.149083
    17  H    7.935191   6.514252   6.505934   2.378853   2.171549
    18  C    7.171831   5.880455   6.075851   2.152976   1.523491
    19  H    5.031960   4.271201   4.954418   2.917547   2.048532
    20  O    4.917856   4.506822   4.211593   2.785689   2.373724
    21  C    5.814833   5.030001   4.793851   2.068360   1.523203
    22  N    4.703485   3.615344   4.133944   2.064821   1.458261
    23  H    4.800098   3.401166   4.152395   2.337373   2.050560
    24  O    7.032824   6.285063   5.898287   2.887238   2.452031
    25  H    7.566126   6.529470   6.785254   3.050278   2.178420
    26  H    7.713857   6.778323   6.464612   2.925753   2.503981
    27  Cu   3.053298   2.756439   3.060841   3.247173   2.945556
    28  Cl   2.706182   3.101470   4.257211   4.945019   4.482054
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742817   0.000000
    18  C    1.085011   1.086756   0.000000
    19  H    2.743097   3.718124   2.673169   0.000000
    20  O    4.425898   4.182386   3.650351   2.925337   0.000000
    21  C    3.475551   3.005268   2.573685   2.726648   1.213728
    22  N    2.646360   3.418677   2.515398   1.010820   2.591847
    23  H    2.553414   3.650852   2.804566   1.599532   3.534217
    24  O    3.972005   2.988192   2.908742   3.797324   2.176573
    25  H    1.747775   1.776514   1.088222   2.756276   3.783131
    26  H    3.529532   2.290400   2.447216   4.002539   2.997986
    27  Cu   4.675181   5.114909   4.335810   2.436117   2.069903
    28  Cl   5.505674   6.498955   5.525106   2.936317   4.108690
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.367951   0.000000
    23  H    3.262858   1.008694   0.000000
    24  O    1.301462   3.564628   4.412837   0.000000
    25  H    2.750230   2.957835   3.417035   2.860101   0.000000
    26  H    1.906206   3.799464   4.525375   0.958524   2.376916
    27  Cu   2.825211   2.061434   2.679715   4.075091   4.632274
    28  Cl   4.722344   3.105239   3.264214   5.949862   5.673173
                   26         27         28
    26  H    0.000000
    27  Cu   4.715403   0.000000
    28  Cl   6.473530   2.234999   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.49D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.005593    0.104072   -1.469414
      2          6           0       -2.740518   -0.133334   -0.658190
      3          1           0       -4.892285    0.147953   -0.840042
      4          1           0       -4.161372   -0.727923   -2.147853
      5          1           0       -3.947902    1.015473   -2.061285
      6          6           0       -2.425931    0.937364    0.380475
      7          8           0       -1.317639    1.008687    0.875174
      8          8           0       -3.336873    1.783452    0.768850
      9          1           0       -4.183142    1.660094    0.338252
     10          7           0       -1.524852   -0.325224   -1.462840
     11          1           0       -2.843516   -1.040511   -0.065309
     12          1           0       -1.474397   -1.288482   -1.754439
     13          1           0       -1.538900    0.251795   -2.290769
     14          1           0        2.562291    0.192876   -1.793489
     15          6           0        2.835007   -0.114788   -0.783238
     16          1           0        4.330910   -1.622795   -1.109957
     17          1           0        4.904787   -0.008919   -1.431642
     18          6           0        4.280404   -0.595886   -0.763321
     19          1           0        2.130184   -1.525180    0.524623
     20          8           0        1.436386    1.316521    0.493392
     21          6           0        2.550966    1.127002    0.051882
     22          7           0        1.851059   -1.099411   -0.348627
     23          1           0        1.791493   -1.866499   -1.000924
     24          8           0        3.484555    2.011782    0.250320
     25          1           0        4.702188   -0.576159    0.239643
     26          1           0        4.346936    1.752487   -0.078061
     27         29           0        0.082767   -0.231901    0.259718
     28         17           0       -0.676966   -2.151574    1.115803
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8847829      0.3076485      0.2720646
 Leave Link  202 at Thu Jul 22 14:30:58 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.2403508030 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 14:30:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.52D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.89D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 14:30:59 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 14:30:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998832   -0.047117    0.010627   -0.001494 Ang=  -5.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04021086643    
 Leave Link  401 at Thu Jul 22 14:31:02 2021, MaxMem=  4294967296 cpu:        38.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.35505936829    
 DIIS: error= 6.50D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.35505936829     IErMin= 1 ErrMin= 6.50D-03
 ErrMax= 6.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-01 BMatP= 4.02D-01
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.50D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 GapD=    0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.45D-02 MaxDP=1.44D+00              OVMax= 6.15D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.44D-02    CP:  1.01D+00
 E= -2747.46622165927     Delta-E=       -0.111162290976 Rises=F Damp=F
 DIIS: error= 1.23D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.46622165927     IErMin= 2 ErrMin= 1.23D-03
 ErrMax= 1.23D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-03 BMatP= 4.02D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02
 Coeff-Com: -0.885D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.875D-01 0.109D+01
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.54D-03 MaxDP=1.99D-01 DE=-1.11D-01 OVMax= 2.26D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.36D-03    CP:  1.02D+00  1.00D+00
 E= -2747.47098035273     Delta-E=       -0.004758693464 Rises=F Damp=F
 DIIS: error= 7.91D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.47098035273     IErMin= 3 ErrMin= 7.91D-04
 ErrMax= 7.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-03 BMatP= 8.88D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03
 Coeff-Com: -0.452D-01 0.408D+00 0.637D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.448D-01 0.405D+00 0.640D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=1.45D-03 MaxDP=1.53D-01 DE=-4.76D-03 OVMax= 7.50D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.94D-04    CP:  1.02D+00  1.08D+00  6.37D-01
 E= -2747.47143838419     Delta-E=       -0.000458031455 Rises=F Damp=F
 DIIS: error= 6.26D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47143838419     IErMin= 4 ErrMin= 6.26D-04
 ErrMax= 6.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 3.21D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03
 Coeff-Com: -0.173D-02-0.711D-01 0.387D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.463D-01 0.954D+00
 Coeff:     -0.172D-02-0.707D-01 0.385D+00 0.688D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.68D-04 MaxDP=6.83D-02 DE=-4.58D-04 OVMax= 4.25D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  1.03D+00  1.05D+00  8.58D-01  7.25D-01
 E= -2747.47165665022     Delta-E=       -0.000218266032 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47165665022     IErMin= 5 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-05 BMatP= 1.29D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.268D-02-0.631D-01 0.131D+00 0.306D+00 0.623D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.267D-02-0.631D-01 0.131D+00 0.306D+00 0.624D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=1.96D-02 DE=-2.18D-04 OVMax= 2.46D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.26D-05    CP:  1.03D+00  1.06D+00  8.58D-01  8.03D-01  7.87D-01
 E= -2747.47169534221     Delta-E=       -0.000038691986 Rises=F Damp=F
 DIIS: error= 9.94D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47169534221     IErMin= 6 ErrMin= 9.94D-05
 ErrMax= 9.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 9.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.890D-03-0.189D-02-0.403D-01-0.578D-01 0.183D+00 0.916D+00
 Coeff:      0.890D-03-0.189D-02-0.403D-01-0.578D-01 0.183D+00 0.916D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.64D-02 DE=-3.87D-05 OVMax= 3.50D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.28D-05    CP:  1.03D+00  1.05D+00  8.77D-01  8.09D-01  9.37D-01
                    CP:  1.38D+00
 E= -2747.47172852301     Delta-E=       -0.000033180799 Rises=F Damp=F
 DIIS: error= 8.73D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47172852301     IErMin= 7 ErrMin= 8.73D-05
 ErrMax= 8.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 2.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-03 0.206D-01-0.558D-01-0.121D+00-0.162D+00 0.267D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.598D-03 0.206D-01-0.558D-01-0.121D+00-0.162D+00 0.267D+00
 Coeff:      0.105D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.14D-04 MaxDP=1.84D-02 DE=-3.32D-05 OVMax= 4.28D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.36D-05    CP:  1.03D+00  1.06D+00  8.78D-01  8.50D-01  1.17D+00
                    CP:  1.99D+00  1.84D+00
 E= -2747.47176140240     Delta-E=       -0.000032879390 Rises=F Damp=F
 DIIS: error= 7.78D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47176140240     IErMin= 8 ErrMin= 7.78D-05
 ErrMax= 7.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-03 0.510D-02 0.144D-01 0.792D-02-0.135D+00-0.513D+00
 Coeff-Com:  0.223D+00 0.140D+01
 Coeff:     -0.612D-03 0.510D-02 0.144D-01 0.792D-02-0.135D+00-0.513D+00
 Coeff:      0.223D+00 0.140D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.63D-02 DE=-3.29D-05 OVMax= 6.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.07D-05    CP:  1.03D+00  1.06D+00  8.84D-01  8.86D-01  1.45D+00
                    CP:  2.80D+00  3.00D+00  2.38D+00
 E= -2747.47179970166     Delta-E=       -0.000038299260 Rises=F Damp=F
 DIIS: error= 5.93D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47179970166     IErMin= 9 ErrMin= 5.93D-05
 ErrMax= 5.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 1.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-03-0.263D-01 0.918D-01 0.177D+00 0.145D+00-0.756D+00
 Coeff-Com: -0.129D+01 0.882D+00 0.177D+01
 Coeff:      0.416D-03-0.263D-01 0.918D-01 0.177D+00 0.145D+00-0.756D+00
 Coeff:     -0.129D+01 0.882D+00 0.177D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.15D-04 MaxDP=5.28D-02 DE=-3.83D-05 OVMax= 1.21D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.84D-04    CP:  1.03D+00  1.06D+00  8.90D-01  9.70D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47184840112     Delta-E=       -0.000048699468 Rises=F Damp=F
 DIIS: error= 2.58D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47184840112     IErMin=10 ErrMin= 2.58D-05
 ErrMax= 2.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 7.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-03-0.148D-01 0.321D-01 0.750D-01 0.136D+00-0.582D-01
 Coeff-Com: -0.685D+00-0.366D+00 0.789D+00 0.109D+01
 Coeff:      0.545D-03-0.148D-01 0.321D-01 0.750D-01 0.136D+00-0.582D-01
 Coeff:     -0.685D+00-0.366D+00 0.789D+00 0.109D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.87D-04 MaxDP=3.06D-02 DE=-4.87D-05 OVMax= 7.19D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.25D-05    CP:  1.03D+00  1.07D+00  8.92D-01  1.03D+00  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
 E= -2747.47185992195     Delta-E=       -0.000011520825 Rises=F Damp=F
 DIIS: error= 9.21D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47185992195     IErMin=11 ErrMin= 9.21D-06
 ErrMax= 9.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 2.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.650D-04 0.775D-03-0.761D-02-0.131D-01 0.107D-01 0.111D+00
 Coeff-Com:  0.576D-01-0.251D+00-0.108D+00 0.267D+00 0.932D+00
 Coeff:      0.650D-04 0.775D-03-0.761D-02-0.131D-01 0.107D-01 0.111D+00
 Coeff:      0.576D-01-0.251D+00-0.108D+00 0.267D+00 0.932D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.56D-05 MaxDP=8.05D-03 DE=-1.15D-05 OVMax= 1.49D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.54D-06    CP:  1.03D+00  1.07D+00  8.93D-01  1.04D+00  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.28D+00
 E= -2747.47186066573     Delta-E=       -0.000000743785 Rises=F Damp=F
 DIIS: error= 7.14D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47186066573     IErMin=12 ErrMin= 7.14D-06
 ErrMax= 7.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 2.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.539D-04 0.192D-02-0.452D-02-0.135D-01-0.997D-02 0.210D-01
 Coeff-Com:  0.990D-01-0.164D-01-0.108D+00-0.830D-01 0.195D+00 0.918D+00
 Coeff:     -0.539D-04 0.192D-02-0.452D-02-0.135D-01-0.997D-02 0.210D-01
 Coeff:      0.990D-01-0.164D-01-0.108D+00-0.830D-01 0.195D+00 0.918D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=1.94D-03 DE=-7.44D-07 OVMax= 2.93D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.64D-06    CP:  1.03D+00  1.07D+00  8.96D-01  1.04D+00  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.35D+00  1.46D+00
 E= -2747.47186080097     Delta-E=       -0.000000135237 Rises=F Damp=F
 DIIS: error= 6.38D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47186080097     IErMin=13 ErrMin= 6.38D-06
 ErrMax= 6.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04-0.560D-04 0.180D-02 0.511D-03-0.450D-03-0.266D-01
 Coeff-Com:  0.183D-02 0.429D-01 0.162D-01-0.637D-01-0.172D+00 0.245D+00
 Coeff-Com:  0.954D+00
 Coeff:     -0.149D-04-0.560D-04 0.180D-02 0.511D-03-0.450D-03-0.266D-01
 Coeff:      0.183D-02 0.429D-01 0.162D-01-0.637D-01-0.172D+00 0.245D+00
 Coeff:      0.954D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.02D-06 MaxDP=1.71D-03 DE=-1.35D-07 OVMax= 2.06D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.13D-06    CP:  1.03D+00  1.07D+00  8.97D-01  1.04D+00  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.37D+00  1.68D+00  1.19D+00
 E= -2747.47186088044     Delta-E=       -0.000000079473 Rises=F Damp=F
 DIIS: error= 5.73D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47186088044     IErMin=14 ErrMin= 5.73D-06
 ErrMax= 5.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 4.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-04-0.631D-03 0.180D-02 0.419D-02 0.387D-02-0.113D-01
 Coeff-Com: -0.310D-01 0.639D-02 0.407D-01 0.235D-01-0.924D-01-0.296D+00
 Coeff-Com:  0.191D+00 0.116D+01
 Coeff:      0.151D-04-0.631D-03 0.180D-02 0.419D-02 0.387D-02-0.113D-01
 Coeff:     -0.310D-01 0.639D-02 0.407D-01 0.235D-01-0.924D-01-0.296D+00
 Coeff:      0.191D+00 0.116D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=1.49D-03 DE=-7.95D-08 OVMax= 2.35D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  1.03D+00  1.07D+00  8.98D-01  1.04D+00  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.41D+00  1.81D+00  1.45D+00  1.79D+00
 E= -2747.47186095407     Delta-E=       -0.000000073629 Rises=F Damp=F
 DIIS: error= 4.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47186095407     IErMin=15 ErrMin= 4.69D-06
 ErrMax= 4.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 3.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04 0.483D-04-0.178D-02 0.581D-04-0.225D-03 0.251D-01
 Coeff-Com: -0.303D-02-0.373D-01-0.120D-01 0.591D-01 0.139D+00-0.384D+00
 Coeff-Com: -0.956D+00 0.567D+00 0.160D+01
 Coeff:      0.127D-04 0.483D-04-0.178D-02 0.581D-04-0.225D-03 0.251D-01
 Coeff:     -0.303D-02-0.373D-01-0.120D-01 0.591D-01 0.139D+00-0.384D+00
 Coeff:     -0.956D+00 0.567D+00 0.160D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=2.22D-03 DE=-7.36D-08 OVMax= 4.52D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  1.03D+00  1.07D+00  8.99D-01  1.04D+00  2.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.47D+00  2.05D+00  1.95D+00  3.00D+00  2.97D+00
 E= -2747.47186105554     Delta-E=       -0.000000101464 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47186105554     IErMin=16 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 2.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.818D-05 0.590D-03-0.266D-02-0.299D-02-0.497D-02 0.232D-01
 Coeff-Com:  0.236D-01-0.199D-01-0.402D-01 0.700D-02 0.141D+00 0.212D-02
 Coeff-Com: -0.693D+00-0.485D+00 0.921D+00 0.113D+01
 Coeff:     -0.818D-05 0.590D-03-0.266D-02-0.299D-02-0.497D-02 0.232D-01
 Coeff:      0.236D-01-0.199D-01-0.402D-01 0.700D-02 0.141D+00 0.212D-02
 Coeff:     -0.693D+00-0.485D+00 0.921D+00 0.113D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.26D-06 MaxDP=1.86D-03 DE=-1.01D-07 OVMax= 4.02D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.30D-06    CP:  1.03D+00  1.07D+00  9.00D-01  1.04D+00  2.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.52D+00  2.16D+00  2.31D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2747.47186110523     Delta-E=       -0.000000049694 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47186110523     IErMin=17 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.888D-05 0.207D-03-0.331D-03-0.863D-03-0.239D-02-0.125D-02
 Coeff-Com:  0.825D-02 0.947D-02-0.932D-02-0.236D-01-0.704D-02 0.194D+00
 Coeff-Com:  0.200D+00-0.416D+00-0.445D+00 0.333D+00 0.116D+01
 Coeff:     -0.888D-05 0.207D-03-0.331D-03-0.863D-03-0.239D-02-0.125D-02
 Coeff:      0.825D-02 0.947D-02-0.932D-02-0.236D-01-0.704D-02 0.194D+00
 Coeff:      0.200D+00-0.416D+00-0.445D+00 0.333D+00 0.116D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.58D-06 MaxDP=7.75D-04 DE=-4.97D-08 OVMax= 2.17D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.38D-07    CP:  1.03D+00  1.07D+00  8.99D-01  1.04D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.55D+00  2.16D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  1.54D+00
 E= -2747.47186111683     Delta-E=       -0.000000011602 Rises=F Damp=F
 DIIS: error= 4.07D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47186111683     IErMin=18 ErrMin= 4.07D-07
 ErrMax= 4.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-10 BMatP= 3.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-05-0.147D-03 0.587D-03 0.964D-03 0.699D-03-0.509D-02
 Coeff-Com: -0.731D-02 0.648D-02 0.993D-02-0.328D-02-0.358D-01 0.275D-01
 Coeff-Com:  0.198D+00 0.828D-01-0.300D+00-0.269D+00 0.139D+00 0.116D+01
 Coeff:      0.182D-05-0.147D-03 0.587D-03 0.964D-03 0.699D-03-0.509D-02
 Coeff:     -0.731D-02 0.648D-02 0.993D-02-0.328D-02-0.358D-01 0.275D-01
 Coeff:      0.198D+00 0.828D-01-0.300D+00-0.269D+00 0.139D+00 0.116D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=1.57D-04 DE=-1.16D-08 OVMax= 7.18D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.03D+00  1.07D+00  8.99D-01  1.04D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.56D+00  2.14D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.73D+00  1.63D+00
 E= -2747.47186111837     Delta-E=       -0.000000001536 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47186111837     IErMin=19 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 7.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-05-0.478D-04 0.102D-03 0.349D-03 0.228D-03-0.221D-03
 Coeff-Com: -0.262D-02 0.212D-03 0.276D-02 0.254D-02-0.574D-02-0.315D-01
 Coeff-Com: -0.114D-01 0.102D+00 0.431D-01-0.115D+00-0.218D+00 0.221D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.128D-05-0.478D-04 0.102D-03 0.349D-03 0.228D-03-0.221D-03
 Coeff:     -0.262D-02 0.212D-03 0.276D-02 0.254D-02-0.574D-02-0.315D-01
 Coeff:     -0.114D-01 0.102D+00 0.431D-01-0.115D+00-0.218D+00 0.221D+00
 Coeff:      0.101D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=6.06D-05 DE=-1.54D-09 OVMax= 1.43D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  1.03D+00  1.07D+00  8.99D-01  1.04D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.56D+00  2.13D+00  2.34D+00  3.00D+00  3.00D+00
                    CP:  2.86D+00  1.76D+00  1.82D+00  1.39D+00
 E= -2747.47186111853     Delta-E=       -0.000000000164 Rises=F Damp=F
 DIIS: error= 7.65D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47186111853     IErMin=20 ErrMin= 7.65D-08
 ErrMax= 7.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-07 0.111D-04-0.542D-04-0.717D-04-0.199D-04 0.578D-03
 Coeff-Com:  0.517D-03-0.841D-03-0.785D-03 0.950D-03 0.394D-02-0.106D-01
 Coeff-Com: -0.318D-01 0.514D-02 0.531D-01 0.202D-01-0.532D-01-0.132D+00
 Coeff-Com:  0.171D+00 0.974D+00
 Coeff:     -0.309D-07 0.111D-04-0.542D-04-0.717D-04-0.199D-04 0.578D-03
 Coeff:      0.517D-03-0.841D-03-0.785D-03 0.950D-03 0.394D-02-0.106D-01
 Coeff:     -0.318D-01 0.514D-02 0.531D-01 0.202D-01-0.532D-01-0.132D+00
 Coeff:      0.171D+00 0.974D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.60D-05 DE=-1.64D-10 OVMax= 2.70D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47186111805     Delta-E=        0.000000000482 Rises=F Damp=F
 DIIS: error= 4.88D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47186111853     IErMin=20 ErrMin= 4.88D-08
 ErrMax= 4.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-12 BMatP= 2.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.870D-05-0.227D-04-0.937D-04 0.156D-04 0.126D-03 0.611D-03
 Coeff-Com: -0.429D-03-0.604D-03-0.701D-04 0.227D-02 0.446D-02-0.352D-02
 Coeff-Com: -0.238D-01 0.136D-02 0.311D-01 0.432D-01-0.819D-01-0.215D+00
 Coeff-Com:  0.204D+00 0.104D+01
 Coeff:      0.870D-05-0.227D-04-0.937D-04 0.156D-04 0.126D-03 0.611D-03
 Coeff:     -0.429D-03-0.604D-03-0.701D-04 0.227D-02 0.446D-02-0.352D-02
 Coeff:     -0.238D-01 0.136D-02 0.311D-01 0.432D-01-0.819D-01-0.215D+00
 Coeff:      0.204D+00 0.104D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.80D-08 MaxDP=1.55D-05 DE= 4.82D-10 OVMax= 2.02D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.11D-08    CP:  1.00D+00
 E= -2747.47186111800     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 3.18D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47186111853     IErMin=20 ErrMin= 3.18D-08
 ErrMax= 3.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 9.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.885D-05-0.164D-04 0.819D-05-0.153D-03 0.935D-04 0.126D-03
 Coeff-Com:  0.404D-05-0.415D-03-0.481D-03 0.615D-02 0.114D-01-0.119D-01
 Coeff-Com: -0.204D-01 0.421D-02 0.379D-01 0.183D-01-0.152D+00-0.315D+00
 Coeff-Com:  0.410D+00 0.101D+01
 Coeff:      0.885D-05-0.164D-04 0.819D-05-0.153D-03 0.935D-04 0.126D-03
 Coeff:      0.404D-05-0.415D-03-0.481D-03 0.615D-02 0.114D-01-0.119D-01
 Coeff:     -0.204D-01 0.421D-02 0.379D-01 0.183D-01-0.152D+00-0.315D+00
 Coeff:      0.410D+00 0.101D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=5.08D-08 MaxDP=7.03D-06 DE= 4.73D-11 OVMax= 1.46D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  1.61D+00
 E= -2747.47186111808     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 2.68D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.47186111853     IErMin=20 ErrMin= 2.68D-08
 ErrMax= 2.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 3.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04-0.322D-04-0.116D-04-0.945D-04 0.144D-03 0.775D-04
 Coeff-Com: -0.652D-04-0.560D-03-0.823D-03 0.949D-03 0.611D-02-0.798D-03
 Coeff-Com: -0.793D-02-0.112D-01 0.221D-01 0.536D-01-0.576D-01-0.284D+00
 Coeff-Com:  0.160D-01 0.126D+01
 Coeff:      0.190D-04-0.322D-04-0.116D-04-0.945D-04 0.144D-03 0.775D-04
 Coeff:     -0.652D-04-0.560D-03-0.823D-03 0.949D-03 0.611D-02-0.798D-03
 Coeff:     -0.793D-02-0.112D-01 0.221D-01 0.536D-01-0.576D-01-0.284D+00
 Coeff:      0.160D-01 0.126D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.72D-08 MaxDP=1.01D-05 DE=-7.82D-11 OVMax= 1.25D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  1.00D+00  1.64D+00  1.93D+00
 E= -2747.47186111803     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 2.21D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.47186111853     IErMin=20 ErrMin= 2.21D-08
 ErrMax= 2.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-13 BMatP= 1.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-06 0.132D-04 0.638D-05-0.110D-04-0.860D-05 0.314D-04
 Coeff-Com:  0.143D-03-0.101D-02-0.260D-02 0.115D-02 0.476D-02 0.743D-03
 Coeff-Com: -0.595D-02-0.106D-01 0.268D-01 0.120D+00-0.516D-01-0.366D+00
 Coeff-Com: -0.318D+00 0.160D+01
 Coeff:      0.208D-06 0.132D-04 0.638D-05-0.110D-04-0.860D-05 0.314D-04
 Coeff:      0.143D-03-0.101D-02-0.260D-02 0.115D-02 0.476D-02 0.743D-03
 Coeff:     -0.595D-02-0.106D-01 0.268D-01 0.120D+00-0.516D-01-0.366D+00
 Coeff:     -0.318D+00 0.160D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=4.76D-06 DE= 5.18D-11 OVMax= 1.50D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.92D-09    CP:  1.00D+00  1.81D+00  2.70D+00  1.54D+00
 E= -2747.47186111803     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.47186111853     IErMin=20 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-13 BMatP= 9.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-04 0.245D-05-0.536D-04-0.381D-04 0.123D-03 0.485D-03
 Coeff-Com: -0.916D-03-0.356D-02-0.124D-02 0.548D-02 0.337D-02-0.406D-03
 Coeff-Com: -0.118D-01-0.550D-03 0.731D-01 0.815D-01-0.140D+00-0.746D+00
 Coeff-Com:  0.234D+00 0.151D+01
 Coeff:      0.265D-04 0.245D-05-0.536D-04-0.381D-04 0.123D-03 0.485D-03
 Coeff:     -0.916D-03-0.356D-02-0.124D-02 0.548D-02 0.337D-02-0.406D-03
 Coeff:     -0.118D-01-0.550D-03 0.731D-01 0.815D-01-0.140D+00-0.746D+00
 Coeff:      0.234D+00 0.151D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.31D-08 MaxDP=2.70D-06 DE=-3.64D-12 OVMax= 1.78D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  2.12D+00  3.00D+00  2.01D+00  2.20D+00
 E= -2747.47186111797     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.30D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.47186111853     IErMin=20 ErrMin= 1.30D-08
 ErrMax= 1.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 6.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-04 0.587D-05-0.354D-04-0.113D-03-0.997D-04 0.214D-02
 Coeff-Com:  0.396D-02-0.369D-02-0.673D-02 0.565D-03 0.113D-01 0.555D-02
 Coeff-Com: -0.533D-01-0.117D+00 0.140D+00 0.401D+00 0.150D+00-0.164D+01
 Coeff-Com: -0.223D-01 0.213D+01
 Coeff:      0.191D-04 0.587D-05-0.354D-04-0.113D-03-0.997D-04 0.214D-02
 Coeff:      0.396D-02-0.369D-02-0.673D-02 0.565D-03 0.113D-01 0.555D-02
 Coeff:     -0.533D-01-0.117D+00 0.140D+00 0.401D+00 0.150D+00-0.164D+01
 Coeff:     -0.223D-01 0.213D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.63D-08 MaxDP=6.80D-06 DE= 6.09D-11 OVMax= 2.64D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.04D-08    CP:  1.00D+00  2.60D+00  3.00D+00  2.74D+00  3.00D+00
                    CP:  2.54D+00
 E= -2747.47186111793     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 4.89D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.47186111853     IErMin=20 ErrMin= 4.89D-09
 ErrMax= 4.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 3.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.410D-05-0.374D-04-0.701D-04 0.366D-03 0.751D-03
 Coeff-Com: -0.306D-03-0.123D-02-0.223D-03 0.119D-02 0.171D-02-0.514D-02
 Coeff-Com: -0.134D-01-0.111D-02 0.309D-01 0.105D+00-0.446D-01-0.263D+00
 Coeff-Com: -0.364D-01 0.123D+01
 Coeff:      0.130D-04-0.410D-05-0.374D-04-0.701D-04 0.366D-03 0.751D-03
 Coeff:     -0.306D-03-0.123D-02-0.223D-03 0.119D-02 0.171D-02-0.514D-02
 Coeff:     -0.134D-01-0.111D-02 0.309D-01 0.105D+00-0.446D-01-0.263D+00
 Coeff:     -0.364D-01 0.123D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.02D-06 DE= 3.82D-11 OVMax= 7.27D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.18D-09    CP:  1.00D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.36D+00
 E= -2747.47186111799     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 2.45D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.47186111853     IErMin=20 ErrMin= 2.45D-09
 ErrMax= 2.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 4.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-05 0.142D-04 0.179D-04-0.313D-03-0.672D-03 0.511D-03
 Coeff-Com:  0.109D-02-0.612D-05-0.166D-02-0.624D-03 0.848D-02 0.188D-01
 Coeff-Com: -0.273D-01-0.693D-01-0.404D-02 0.298D+00-0.531D-01-0.419D+00
 Coeff-Com:  0.305D+00 0.944D+00
 Coeff:      0.150D-05 0.142D-04 0.179D-04-0.313D-03-0.672D-03 0.511D-03
 Coeff:      0.109D-02-0.612D-05-0.166D-02-0.624D-03 0.848D-02 0.188D-01
 Coeff:     -0.273D-01-0.693D-01-0.404D-02 0.298D+00-0.531D-01-0.419D+00
 Coeff:      0.305D+00 0.944D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=5.34D-09 MaxDP=5.86D-07 DE=-5.28D-11 OVMax= 2.00D-07

 SCF Done:  E(UBHandHLYP) =  -2747.47186112     A.U. after   28 cycles
            NFock= 28  Conv=0.53D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739286039475D+03 PE=-9.632390109335D+03 EE= 2.583391857939D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul 22 14:34:49 2021, MaxMem=  4294967296 cpu:      3635.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16955050D+03


 **** Warning!!: The largest beta MO coefficient is  0.17488894D+03

 Leave Link  801 at Thu Jul 22 14:34:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 14:34:50 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 14:34:50 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 14:39:05 2021, MaxMem=  4294967296 cpu:      4047.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+02 2.48D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+01 5.64D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.71D-03 8.08D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.82D-05 8.20D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.87D-07 6.12D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.16D-09 5.32D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.47D-11 5.41D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-13 3.82D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.52D-15 5.30D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.13D-16 2.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.81D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      124.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 14:56:24 2021, MaxMem=  4294967296 cpu:     16602.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 14:56:24 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 14:56:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 14:59:55 2021, MaxMem=  4294967296 cpu:      3374.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.32606251D+00 2.62109852D-01-3.36543563D+00
 Polarizability= 1.54547084D+02-5.42876242D-01 1.15486407D+02
                -1.40565278D+00-3.85684367D-01 1.02336229D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000338274    0.000756029   -0.000092594
      2        6           0.000890043    0.001377736    0.000872925
      3        1          -0.000270579   -0.000079895   -0.000002217
      4        1           0.000109710    0.000232396    0.000047727
      5        1          -0.000070915   -0.000069361    0.000055971
      6        6           0.000716307    0.001296706    0.002412899
      7        8           0.000323836    0.000554924   -0.001114308
      8        8          -0.001494819   -0.001675022   -0.000312463
      9        1           0.000087334    0.000168928    0.000221870
     10        7          -0.000329794   -0.003112955   -0.001957954
     11        1           0.000823286   -0.001599973    0.000294455
     12        1          -0.000006707    0.000920881    0.001332359
     13        1           0.000438215    0.000043752   -0.000480009
     14        1          -0.002663246    0.000696727    0.000755536
     15        6           0.004713754    0.003115986   -0.003154440
     16        1           0.000258774    0.001417024    0.000657802
     17        1           0.000301847   -0.000422585   -0.001379737
     18        6          -0.001013800   -0.001393251   -0.001006334
     19        1          -0.003192026   -0.001422625   -0.001659083
     20        8           0.000513270    0.000426328    0.001854245
     21        6           0.000642733    0.001345841    0.000565265
     22        7          -0.001765887   -0.002521904    0.000680269
     23        1           0.001595424   -0.001309341    0.003638066
     24        8           0.000433889    0.000457831   -0.000855014
     25        1          -0.000473934    0.000235224    0.000404670
     26        1           0.000545316    0.000325937    0.000567961
     27       29          -0.001039892   -0.000804870   -0.002264692
     28       17          -0.000410416    0.001039530   -0.000083175
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004713754 RMS     0.001367741
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 14:59:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005467958 RMS     0.001043322
 Search for a local minimum.
 Step number  10 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10433D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.16D-02 DEPred=-1.18D-02 R= 9.81D-01
 TightC=F SS=  1.41D+00  RLast= 1.27D+00 DXNew= 5.0454D+00 3.8236D+00
 Trust test= 9.81D-01 RLast= 1.27D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00130   0.00133   0.00269   0.00283   0.00337
     Eigenvalues ---    0.00367   0.00462   0.01091   0.01337   0.01415
     Eigenvalues ---    0.01909   0.02544   0.02981   0.03267   0.03524
     Eigenvalues ---    0.03744   0.03906   0.04026   0.04095   0.04101
     Eigenvalues ---    0.04284   0.04746   0.04807   0.04898   0.05174
     Eigenvalues ---    0.05307   0.05444   0.05907   0.06413   0.06676
     Eigenvalues ---    0.07041   0.07813   0.08991   0.10118   0.10918
     Eigenvalues ---    0.13132   0.13168   0.13251   0.13428   0.14840
     Eigenvalues ---    0.15615   0.15747   0.16458   0.16586   0.16714
     Eigenvalues ---    0.17053   0.18222   0.19179   0.20525   0.20780
     Eigenvalues ---    0.22953   0.23949   0.24138   0.28528   0.28746
     Eigenvalues ---    0.30415   0.31917   0.32513   0.34061   0.35137
     Eigenvalues ---    0.35202   0.35511   0.35636   0.35804   0.35996
     Eigenvalues ---    0.36717   0.36733   0.38713   0.39223   0.47779
     Eigenvalues ---    0.48373   0.52063   0.53365   0.56488   0.56998
     Eigenvalues ---    0.80082   0.85142   1.02400
 RFO step:  Lambda=-4.80943263D-03 EMin= 1.30353477D-03
 Quintic linear search produced a step of  0.55671.
 Iteration  1 RMS(Cart)=  0.25091042 RMS(Int)=  0.02289026
 Iteration  2 RMS(Cart)=  0.07669445 RMS(Int)=  0.00398890
 Iteration  3 RMS(Cart)=  0.00305179 RMS(Int)=  0.00377373
 Iteration  4 RMS(Cart)=  0.00000523 RMS(Int)=  0.00377373
 Iteration  5 RMS(Cart)=  0.00000009 RMS(Int)=  0.00377373
 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87516  -0.00001   0.00046   0.00224   0.00270   2.87785
    R2        2.05647  -0.00002   0.00015  -0.00034  -0.00019   2.05627
    R3        2.04995   0.00001  -0.00014   0.00031   0.00017   2.05012
    R4        2.05650  -0.00009   0.00023  -0.00108  -0.00085   2.05564
    R5        2.88094  -0.00133  -0.00074  -0.00022  -0.00096   2.87998
    R6        2.77869  -0.00178  -0.00569  -0.00181  -0.00750   2.77119
    R7        2.05719   0.00044   0.00038   0.00181   0.00218   2.05937
    R8        2.29749   0.00304  -0.00173  -0.00227  -0.00400   2.29349
    R9        2.46138  -0.00047   0.00043   0.00275   0.00318   2.46456
   R10        3.72184   0.00205   0.01976   0.03471   0.05447   3.77631
   R11        1.80941   0.00019  -0.00002  -0.00049  -0.00051   1.80890
   R12        1.90426   0.00061  -0.00182   0.00203   0.00021   1.90447
   R13        1.90723   0.00008   0.00066   0.00094   0.00160   1.90884
   R14        2.06113  -0.00004   0.00079  -0.00093  -0.00014   2.06099
   R15        2.87898   0.00127  -0.00659   0.00506  -0.00153   2.87745
   R16        3.87116   0.00266   0.06451  -0.03286   0.02954   3.90070
   R17        2.87844   0.00059   0.00056  -0.00103   0.00391   2.88235
   R18        2.75571   0.00351   0.02177  -0.01225   0.01124   2.76695
   R19        2.05037   0.00012   0.00017  -0.00026  -0.00009   2.05028
   R20        2.05367  -0.00012   0.00239  -0.00017   0.00222   2.05589
   R21        2.05644  -0.00039  -0.00178  -0.00033  -0.00210   2.05434
   R22        1.91017   0.00076   0.01347  -0.00990   0.00629   1.91647
   R23        3.02268   0.00091   0.05188  -0.03629   0.01855   3.04123
   R24        2.29361   0.00117   0.00054   0.00207   0.00427   2.29788
   R25        3.91155   0.00008  -0.00801  -0.03840  -0.04941   3.86214
   R26        2.45941   0.00096  -0.00019   0.00134   0.00114   2.46055
   R27        1.90615   0.00092   0.00560  -0.00326  -0.00030   1.90585
   R28        3.89555  -0.00003   0.01329  -0.00141   0.00916   3.90471
   R29        1.81135  -0.00025   0.00038  -0.00058  -0.00020   1.81115
   R30        4.22354  -0.00048  -0.00945  -0.03464  -0.04409   4.17945
    A1        1.95565  -0.00018   0.00024   0.00220   0.00244   1.95809
    A2        1.91048   0.00009  -0.00028   0.00044   0.00015   1.91063
    A3        1.95691   0.00011   0.00083  -0.00177  -0.00094   1.95596
    A4        1.85003   0.00002   0.00186  -0.00290  -0.00104   1.84899
    A5        1.90072   0.00011  -0.00135   0.00063  -0.00072   1.90000
    A6        1.88577  -0.00015  -0.00131   0.00134   0.00003   1.88580
    A7        2.01003   0.00036   0.00626  -0.00661  -0.00041   2.00963
    A8        1.99986   0.00079   0.00891  -0.01000  -0.00114   1.99872
    A9        1.91957  -0.00045   0.00336  -0.00386  -0.00042   1.91915
   A10        1.86908  -0.00143  -0.00085   0.00181   0.00080   1.86988
   A11        1.80671   0.00035  -0.01000   0.00718  -0.00287   1.80385
   A12        1.84160   0.00034  -0.01077   0.01511   0.00429   1.84589
   A13        2.10195   0.00282  -0.00495   0.01152   0.00649   2.10844
   A14        2.11186  -0.00170  -0.00044  -0.01054  -0.01105   2.10081
   A15        2.06930  -0.00112   0.00536  -0.00100   0.00429   2.07358
   A16        2.07610   0.00547  -0.01781   0.01598  -0.00183   2.07426
   A17        1.98270  -0.00013  -0.00064   0.00111   0.00047   1.98317
   A18        1.90127   0.00064   0.00879  -0.00040   0.00833   1.90960
   A19        1.94205  -0.00039   0.00144  -0.01278  -0.01141   1.93065
   A20        1.88581  -0.00037   0.01025  -0.02001  -0.00989   1.87592
   A21        1.91602   0.00007   0.03019  -0.03152  -0.00298   1.91304
   A22        2.34553  -0.00035  -0.04050   0.01088  -0.03622   2.30931
   A23        1.80414  -0.00019  -0.00351   0.01584   0.01304   1.81718
   A24        1.87318  -0.00025  -0.02641   0.01799  -0.00487   1.86832
   A25        1.67163  -0.00042  -0.01973  -0.03685  -0.05357   1.61806
   A26        2.01218   0.00032  -0.01197   0.00329  -0.00847   2.00371
   A27        2.00759  -0.00007   0.00395  -0.00704  -0.00698   2.00061
   A28        1.71843   0.00073   0.04238   0.04439   0.08747   1.80589
   A29        1.83510   0.00007   0.00449   0.00615   0.01251   1.84760
   A30        1.91650   0.00014  -0.00196  -0.00195  -0.00393   1.91257
   A31        1.94603   0.00037   0.00078   0.00265   0.00342   1.94945
   A32        1.95416   0.00041  -0.01077   0.00648  -0.00427   1.94989
   A33        1.86291  -0.00032  -0.01206   0.00334  -0.00876   1.85415
   A34        1.86875   0.00002   0.01306   0.00592   0.01899   1.88774
   A35        1.91167  -0.00066   0.01138  -0.01646  -0.00506   1.90661
   A36        1.17110   0.00104  -0.02692   0.02649  -0.00071   1.17039
   A37        2.02936   0.00061   0.00440   0.00762   0.00412   2.03348
   A38        2.09206  -0.00045   0.00457   0.00582   0.01176   2.10382
   A39        2.09910   0.00049  -0.00275  -0.00112  -0.00491   2.09418
   A40        2.09108  -0.00004  -0.00233  -0.00336  -0.00673   2.08434
   A41        1.93970   0.00102  -0.02466   0.03951   0.01274   1.95244
   A42        1.96340  -0.00036  -0.00693   0.01469  -0.00162   1.96179
   A43        1.73066   0.00127   0.03995   0.01297   0.05800   1.78866
   A44        2.04903  -0.00083  -0.04159  -0.04068  -0.08448   1.96455
   A45        1.99242   0.00002  -0.00024  -0.00075  -0.00099   1.99143
   A46        1.52929  -0.00028  -0.01697   0.00239  -0.01580   1.51349
   A47        1.75141   0.00067  -0.00928  -0.04685  -0.05098   1.70043
   A48        1.35632   0.00047   0.00458   0.00647   0.01844   1.37476
   A49        2.53497   0.00082   0.10631   0.19371   0.29920   2.83417
   A50        1.61398  -0.00095  -0.01020  -0.00346   0.02220   1.63618
   A51        2.88561   0.00019  -0.01240   0.00886   0.00263   2.88824
   A52        3.16129  -0.00044  -0.06304  -0.12249  -0.18731   2.97398
    D1       -1.05486  -0.00059  -0.00027  -0.02593  -0.02617  -1.08103
    D2        3.04857   0.00041  -0.01217  -0.01373  -0.02593   3.02263
    D3        0.97783  -0.00024  -0.00665  -0.02372  -0.03038   0.94745
    D4       -3.10200  -0.00057  -0.00254  -0.02396  -0.02646  -3.12846
    D5        1.00143   0.00043  -0.01444  -0.01176  -0.02622   0.97521
    D6       -1.06930  -0.00021  -0.00892  -0.02175  -0.03067  -1.09998
    D7        1.08872  -0.00051  -0.00124  -0.02479  -0.02599   1.06272
    D8       -1.09104   0.00049  -0.01314  -0.01259  -0.02576  -1.11680
    D9        3.12141  -0.00015  -0.00762  -0.02258  -0.03021   3.09120
   D10       -2.86337   0.00157   0.00855   0.09594   0.10452  -2.75885
   D11        0.29217   0.00100   0.02160   0.09765   0.11922   0.41139
   D12       -0.61700   0.00169   0.02443   0.07891   0.10335  -0.51366
   D13        2.53853   0.00112   0.03748   0.08063   0.11805   2.65659
   D14        1.32393   0.00168   0.00771   0.09944   0.10721   1.43114
   D15       -1.80372   0.00111   0.02076   0.10115   0.12191  -1.68181
   D16       -1.45603   0.00067   0.17684  -0.02235   0.15447  -1.30156
   D17        0.62119   0.00039   0.19563  -0.05506   0.14063   0.76181
   D18        2.57493   0.00078   0.16257  -0.00734   0.15522   2.73015
   D19       -1.63103   0.00050   0.18136  -0.04005   0.14137  -1.48966
   D20        0.65814   0.00083   0.17894  -0.02258   0.15627   0.81441
   D21        2.73536   0.00054   0.19773  -0.05529   0.14243   2.87779
   D22        0.04341  -0.00170  -0.09014  -0.03203  -0.12211  -0.07870
   D23       -3.11179  -0.00115  -0.10285  -0.03379  -0.13671   3.03468
   D24       -0.00737   0.00012  -0.02007  -0.01457  -0.03467  -0.04204
   D25       -3.13528  -0.00047  -0.00731  -0.01299  -0.02027   3.12764
   D26        2.51082  -0.00348  -0.05709  -0.25051  -0.30699   2.20383
   D27       -1.22550  -0.00258   0.04669  -0.05852  -0.01244  -1.23794
   D28       -1.42117   0.00094   0.11491   0.06410   0.17912  -1.24205
   D29        0.63987   0.00086   0.09911   0.06863   0.16788   0.80775
   D30        2.78861   0.00057   0.10668   0.05388   0.16068   2.94929
   D31        1.05001   0.00026   0.07018   0.03201   0.10041   1.15042
   D32        3.11105   0.00017   0.05438   0.03654   0.08916  -3.08297
   D33       -1.02340  -0.00012   0.06195   0.02179   0.08197  -0.94143
   D34        2.83373   0.00093   0.10545   0.06400   0.16998   3.00371
   D35       -1.38841   0.00085   0.08965   0.06854   0.15874  -1.22968
   D36        0.76033   0.00056   0.09721   0.05378   0.15154   0.91187
   D37        0.69316   0.00062   0.10599   0.05863   0.16572   0.85887
   D38        2.75420   0.00054   0.09019   0.06317   0.15448   2.90867
   D39       -1.38025   0.00025   0.09776   0.04842   0.14728  -1.23297
   D40        0.40920  -0.00197  -0.09598  -0.16821  -0.25817   0.15104
   D41       -1.77421  -0.00126  -0.08376  -0.07934  -0.16615  -1.94036
   D42        2.47237  -0.00164  -0.07592  -0.08307  -0.15950   2.31287
   D43        1.50927   0.00036  -0.00281   0.08495   0.08489   1.59416
   D44       -1.58539   0.00038   0.02853   0.05196   0.08215  -1.50324
   D45       -2.68298   0.00049   0.02564   0.05866   0.08540  -2.59758
   D46        0.50554   0.00051   0.05698   0.02567   0.08266   0.58821
   D47       -0.92833   0.00046   0.02273   0.04031   0.06651  -0.86182
   D48        2.26019   0.00048   0.05407   0.00732   0.06377   2.32397
   D49       -0.45287   0.00068   0.02600   0.05671   0.08027  -0.37259
   D50        2.73565   0.00070   0.05735   0.02372   0.07753   2.81319
   D51        0.96555  -0.00093  -0.10732  -0.10793  -0.21683   0.74872
   D52       -1.37246  -0.00037  -0.00698  -0.10093  -0.10892  -1.48138
   D53       -1.17196  -0.00078  -0.12931  -0.07611  -0.20483  -1.37679
   D54        2.77321  -0.00022  -0.02897  -0.06911  -0.09692   2.67630
   D55        2.87834  -0.00121  -0.12003  -0.08038  -0.19878   2.67956
   D56        0.54032  -0.00065  -0.01969  -0.07339  -0.09087   0.44946
   D57        0.13767  -0.00019  -0.02279  -0.01148  -0.03545   0.10221
   D58       -3.05064  -0.00020  -0.05399   0.02142  -0.03268  -3.08332
   D59       -2.97392  -0.00039  -0.05247  -0.14807  -0.20025   3.10901
   D60        0.14798   0.00005   0.01057  -0.02558  -0.01295   0.13503
   D61        1.48009  -0.00145  -0.04808  -0.13337  -0.19166   1.28843
   D62       -0.11933   0.00066   0.08231  -0.03323   0.04976  -0.06957
   D63        3.06917   0.00069   0.11368  -0.06645   0.04655   3.11572
   D64       -0.40061   0.00057   0.00857   0.05434   0.06081  -0.33980
   D65       -2.95450  -0.00049  -0.10430  -0.14922  -0.24600   3.08268
   D66        1.64433   0.00019   0.05836   0.05401   0.10708   1.75141
   D67       -0.90956  -0.00086  -0.05450  -0.14955  -0.19973  -1.10929
   D68       -2.68462   0.00024   0.10782   0.02011   0.12114  -2.56348
   D69        1.04468  -0.00082  -0.00504  -0.18345  -0.18567   0.85900
         Item               Value     Threshold  Converged?
 Maximum Force            0.005468     0.000450     NO 
 RMS     Force            0.001043     0.000300     NO 
 Maximum Displacement     1.152496     0.001800     NO 
 RMS     Displacement     0.294402     0.001200     NO 
 Predicted change in Energy=-5.771342D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 14:59:56 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.126376    0.853100    2.614449
      2          6           0       -3.992046    0.882557    1.361868
      3          1           0       -2.834757   -0.158701    2.888772
      4          1           0       -3.693722    1.237951    3.455260
      5          1           0       -2.230287    1.460262    2.506336
      6          6           0       -3.323601    0.349865    0.100101
      7          8           0       -3.726755    0.669464   -0.999128
      8          8           0       -2.325323   -0.485077    0.185088
      9          1           0       -2.060500   -0.676112    1.084901
     10          7           0       -4.544193    2.201079    1.034598
     11          1           0       -4.851636    0.224720    1.488199
     12          1           0       -5.296184    2.416429    1.670052
     13          1           0       -3.840885    2.918023    1.142657
     14          1           0       -6.165943    5.004021   -1.434007
     15          6           0       -6.268356    4.356218   -2.305408
     16          1           0       -8.136220    5.107087   -3.047295
     17          1           0       -6.780097    6.087400   -3.517037
     18          6           0       -7.101245    5.058519   -3.369187
     19          1           0       -7.239116    2.557460   -2.593279
     20          8           0       -4.255317    3.076872   -2.274841
     21          6           0       -4.830615    4.053561   -2.714990
     22          7           0       -6.825635    3.087055   -1.833632
     23          1           0       -7.570322    3.228026   -1.168269
     24          8           0       -4.192863    4.870314   -3.503383
     25          1           0       -7.066414    4.532241   -4.319778
     26          1           0       -4.724576    5.600832   -3.823059
     27         29           0       -5.369337    1.799716   -1.132576
     28         17           0       -6.827626    0.260030   -0.504689
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522895   0.000000
     3  H    1.088134   2.180589   0.000000
     4  H    1.084876   2.144199   1.734752   0.000000
     5  H    1.087800   2.178840   1.769938   1.758272   0.000000
     6  C    2.571787   1.524020   2.876507   3.490384   2.866755
     7  O    3.667712   2.385392   4.073976   4.490640   3.892693
     8  O    2.886901   2.456257   2.770551   3.941493   3.030111
     9  H    2.411243   2.497404   2.030058   3.456827   2.571653
    10  N    2.514594   1.466449   3.453794   2.740534   2.840596
    11  H    2.154024   1.089772   2.485239   2.497345   3.071585
    12  H    2.836186   2.036791   3.764996   2.672764   3.318637
    13  H    2.634502   2.052809   3.677966   2.862242   2.564900
    14  H    6.546687   5.434079   7.512450   6.648315   6.601054
    15  C    6.808000   5.540471   7.691137   7.038297   6.917039
    16  H    8.674692   7.379807   9.543108   8.774350   8.889442
    17  H    8.851141   7.659461   9.778234   9.036360   8.853937
    18  C    8.324004   7.034818   9.196975   8.531181   8.437740
    19  H    6.851270   5.384418   7.538487   7.134126   7.231755
    20  O    5.488609   4.255583   6.256981   6.044095   5.438183
    21  C    6.445952   5.232518   7.288947   6.876931   6.383506
    22  N    6.201653   4.806274   6.983061   6.418758   6.526791
    23  H    6.300626   4.970602   7.096131   6.353381   6.718905
    24  O    7.396166   6.293902   8.245913   7.865489   7.183097
    25  H    8.783136   7.419774   9.585147   9.092779   8.911847
    26  H    8.157004   7.048560   9.043910   8.548177   7.964110
    27  Cu   4.468462   2.993387   5.141082   4.916453   4.817732
    28  Cl   4.876474   3.451389   5.256796   5.143820   5.625153
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.213665   0.000000
     8  O    1.304189   2.167797   0.000000
     9  H    1.902073   2.988337   0.957230   0.000000
    10  N    2.406267   2.673965   3.586152   3.801248   0.000000
    11  H    2.068180   2.765855   2.929875   2.960504   2.050919
    12  H    3.259834   3.555210   4.410201   4.513963   1.007804
    13  H    2.819564   3.107456   3.846421   4.011348   1.010113
    14  H    5.665118   4.992708   6.892171   7.447380   4.071924
    15  C    5.523488   4.664574   6.722218   7.384076   4.332781
    16  H    7.463147   6.582618   8.688332   9.350658   6.165175
    17  H    7.612514   6.709455   8.760605   9.444444   6.389064
    18  C    6.962613   6.022306   8.134726   8.839344   5.839246
    19  H    5.240137   4.294476   6.412622   7.127627   4.533333
    20  O    3.734302   2.775325   4.739579   5.494541   3.435527
    21  C    4.890112   3.951556   5.940217   6.669521   4.192032
    22  N    4.847245   4.017985   6.090006   6.736897   3.770500
    23  H    5.284621   4.620374   6.567246   7.118793   3.881327
    24  O    5.845954   4.912808   6.765555   7.507474   5.276506
    25  H    7.143966   6.091066   8.242890   9.022010   6.361230
    26  H    6.702729   5.769629   7.672024   8.401512   5.931921
    27  Cu   2.794029   1.998337   4.027721   4.689918   2.353422
    28  Cl   3.556969   3.166624   4.615377   5.111618   3.369145
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.243721   0.000000
    13  H    2.897395   1.627156   0.000000
    14  H    5.753991   4.133677   4.049257   0.000000
    15  C    5.785138   4.529037   4.455353   1.090631   0.000000
    16  H    7.429448   6.128523   6.387299   2.548589   2.145487
    17  H    7.946218   6.525635   6.355838   2.426914   2.174148
    18  C    7.212528   5.969323   5.963926   2.150042   1.522682
    19  H    5.272590   4.687309   5.063121   2.912262   2.064164
    20  O    4.759290   4.133010   3.446198   2.841021   2.385369
    21  C    5.685707   4.703780   4.141311   2.080239   1.525273
    22  N    4.808763   3.881335   4.218484   2.066313   1.464208
    23  H    4.844371   3.726453   4.398316   2.279705   2.064223
    24  O    6.850651   5.831234   5.051833   2.862384   2.450941
    25  H    7.562578   6.594576   6.545834   3.059591   2.173837
    26  H    7.558319   6.375063   5.712855   2.853295   2.497116
    27  Cu   3.101143   2.870611   2.960315   3.315571   2.952875
    28  Cl   2.806668   3.424159   4.324268   4.879232   4.509338
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.738028   0.000000
    18  C    1.084963   1.087930   0.000000
    19  H    2.740716   3.677568   2.622277   0.000000
    20  O    4.447456   4.120782   3.636458   3.045365   0.000000
    21  C    3.485307   2.929208   2.567815   2.837958   1.215985
    22  N    2.696504   3.440639   2.514072   1.014150   2.607931
    23  H    2.716956   3.783806   2.900824   1.609351   3.498087
    24  O    3.976699   2.859242   2.917553   3.931569   2.174776
    25  H    1.759019   1.773384   1.087109   2.628761   3.768572
    26  H    3.533398   2.134376   2.479649   4.134898   2.997926
    27  Cu   4.718103   5.104913   4.315291   2.490764   2.043756
    28  Cl   5.627720   6.560088   5.595152   3.132048   4.205331
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.385588   0.000000
    23  H    3.252668   1.008534   0.000000
    24  O    1.302066   3.591597   4.422341   0.000000
    25  H    2.793434   2.885733   3.447740   3.006342   0.000000
    26  H    1.906072   3.832928   4.558113   0.958420   2.621607
    27  Cu   2.806078   2.066284   2.624058   4.053812   4.528247
    28  Cl   4.823314   3.123807   3.130645   6.098267   5.732688
                   26         27         28
    26  H    0.000000
    27  Cu   4.701372   0.000000
    28  Cl   6.630126   2.211669   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.52D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.811727    0.780392   -1.543680
      2          6           0       -2.644966    0.161515   -0.785479
      3          1           0       -4.765649    0.591362   -1.055484
      4          1           0       -3.885205    0.327391   -2.526709
      5          1           0       -3.690537    1.853384   -1.675256
      6          6           0       -2.434501    0.694843    0.626577
      7          8           0       -1.356070    0.595124    1.174323
      8          8           0       -3.423249    1.239304    1.279914
      9          1           0       -4.234541    1.291366    0.774559
     10          7           0       -1.354835    0.248942   -1.477138
     11          1           0       -2.825311   -0.901727   -0.628651
     12          1           0       -1.334744   -0.416308   -2.233912
     13          1           0       -1.227274    1.167630   -1.877223
     14          1           0        2.710977    0.242817   -1.700072
     15          6           0        2.891207   -0.013738   -0.655479
     16          1           0        4.587491   -1.298950   -0.927443
     17          1           0        5.009710    0.386996   -0.935253
     18          6           0        4.363809   -0.346808   -0.457827
     19          1           0        2.274775   -1.600505    0.511978
     20          8           0        1.253700    1.268581    0.512518
     21          6           0        2.401965    1.206975    0.117153
     22          7           0        1.969143   -1.098918   -0.314763
     23          1           0        1.918261   -1.791981   -1.045663
     24          8           0        3.201718    2.215171    0.315427
     25          1           0        4.621920   -0.419705    0.595676
     26          1           0        4.093639    2.076454   -0.006758
     27         29           0        0.107049   -0.402444    0.248315
     28         17           0       -0.744800   -2.431296    0.471020
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8524771      0.3182087      0.2749985
 Leave Link  202 at Thu Jul 22 14:59:56 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.2159881020 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 14:59:56 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.80D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.16D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 14:59:56 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 14:59:56 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992313   -0.122902    0.012120   -0.007967 Ang= -14.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04661299145    
 Leave Link  401 at Thu Jul 22 14:59:59 2021, MaxMem=  4294967296 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.28042239162    
 DIIS: error= 1.15D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.28042239162     IErMin= 1 ErrMin= 1.15D-02
 ErrMax= 1.15D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-01 BMatP= 6.83D-01
 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.14D-02 MaxDP=1.09D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.48D-02    CP:  1.76D+00
 E= -2745.36017602607     Delta-E=        1.920246365547 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.51D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.28042239162     IErMin= 1 ErrMin= 1.15D-02
 ErrMax= 6.51D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D+01 BMatP= 6.83D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.967D+00 0.327D-01
 Coeff:      0.967D+00 0.327D-01
 Gap=     0.194 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 RMSDP=1.37D-01 MaxDP=1.64D+01 DE= 1.92D+00 OVMax= 5.21D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.01D-02    CP:  1.04D+00 -1.32D-01
 E= -2747.45880035877     Delta-E=       -2.098624332696 Rises=F Damp=F
 DIIS: error= 5.73D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.45880035877     IErMin= 3 ErrMin= 5.73D-03
 ErrMax= 5.73D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-01 BMatP= 6.83D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-01 0.622D-01 0.970D+00
 Coeff:     -0.321D-01 0.622D-01 0.970D+00
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=4.46D-03 MaxDP=5.77D-01 DE=-2.10D+00 OVMax= 3.30D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.96D-03    CP:  1.03D+00 -7.94D-02  9.19D-01
 E= -2747.47552353515     Delta-E=       -0.016723176379 Rises=F Damp=F
 DIIS: error= 1.05D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47552353515     IErMin= 4 ErrMin= 1.05D-03
 ErrMax= 1.05D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.75D-03 BMatP= 1.08D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-01 0.493D-02 0.168D+00 0.850D+00
 Coeff:     -0.238D-01 0.493D-02 0.168D+00 0.850D+00
 Gap=     0.291 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.02D-03 MaxDP=1.14D-01 DE=-1.67D-02 OVMax= 1.05D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.97D-04    CP:  1.04D+00 -7.87D-02  9.26D-01  1.01D+00
 E= -2747.47645780852     Delta-E=       -0.000934273368 Rises=F Damp=F
 DIIS: error= 4.89D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47645780852     IErMin= 5 ErrMin= 4.89D-04
 ErrMax= 4.89D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-03 BMatP= 4.75D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.945D-02-0.217D-02 0.311D-01 0.381D+00 0.600D+00
 Coeff:     -0.945D-02-0.217D-02 0.311D-01 0.381D+00 0.600D+00
 Gap=     0.293 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.54D-04 MaxDP=4.00D-02 DE=-9.34D-04 OVMax= 5.04D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.71D-04    CP:  1.04D+00 -8.21D-02  9.32D-01  1.02D+00  9.52D-01
 E= -2747.47687280410     Delta-E=       -0.000414995581 Rises=F Damp=F
 DIIS: error= 2.33D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47687280410     IErMin= 6 ErrMin= 2.33D-04
 ErrMax= 2.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-04 BMatP= 1.70D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-02-0.150D-02 0.538D-02 0.381D-01 0.216D+00 0.745D+00
 Coeff:     -0.278D-02-0.150D-02 0.538D-02 0.381D-01 0.216D+00 0.745D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=3.83D-02 DE=-4.15D-04 OVMax= 4.17D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.30D-04    CP:  1.04D+00 -8.41D-02  9.36D-01  1.01D+00  9.59D-01
                    CP:  1.40D+00
 E= -2747.47698849883     Delta-E=       -0.000115694732 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47698849883     IErMin= 7 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.45D-05 BMatP= 2.46D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.496D-03-0.208D-04 0.689D-03-0.858D-01-0.733D-01 0.307D+00
 Coeff-Com:  0.851D+00
 Coeff:      0.496D-03-0.208D-04 0.689D-03-0.858D-01-0.733D-01 0.307D+00
 Coeff:      0.851D+00
 Gap=     0.293 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.77D-04 MaxDP=5.99D-02 DE=-1.16D-04 OVMax= 4.66D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.66D-05    CP:  1.04D+00 -8.72D-02  9.45D-01  1.00D+00  9.60D-01
                    CP:  1.92D+00  1.67D+00
 E= -2747.47707519584     Delta-E=       -0.000086697009 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47707519584     IErMin= 8 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-05 BMatP= 8.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.773D-03 0.202D-03-0.425D-02-0.704D-02-0.433D-01-0.145D+00
 Coeff-Com:  0.863D-01 0.111D+01
 Coeff:      0.773D-03 0.202D-03-0.425D-02-0.704D-02-0.433D-01-0.145D+00
 Coeff:      0.863D-01 0.111D+01
 Gap=     0.293 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.62D-04 MaxDP=4.40D-02 DE=-8.67D-05 OVMax= 5.11D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.89D-05    CP:  1.05D+00 -8.77D-02  9.47D-01  1.01D+00  9.66D-01
                    CP:  2.36D+00  2.26D+00  1.58D+00
 E= -2747.47714819952     Delta-E=       -0.000073003684 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47714819952     IErMin= 9 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-05 BMatP= 3.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.860D-04 0.136D-03-0.922D-03 0.415D-01 0.217D-01-0.212D+00
 Coeff-Com: -0.453D+00 0.256D+00 0.135D+01
 Coeff:      0.860D-04 0.136D-03-0.922D-03 0.415D-01 0.217D-01-0.212D+00
 Coeff:     -0.453D+00 0.256D+00 0.135D+01
 Gap=     0.293 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.88D-04 MaxDP=6.80D-02 DE=-7.30D-05 OVMax= 7.94D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.21D-05    CP:  1.05D+00 -8.91D-02  9.52D-01  1.02D+00  9.54D-01
                    CP:  3.00D+00  3.00D+00  2.63D+00  2.27D+00
 E= -2747.47723423476     Delta-E=       -0.000086035240 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47723423476     IErMin=10 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-05 BMatP= 2.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.718D-03-0.160D-03 0.456D-02 0.208D-01 0.505D-01 0.722D-01
 Coeff-Com: -0.251D+00-0.121D+01 0.584D+00 0.173D+01
 Coeff:     -0.718D-03-0.160D-03 0.456D-02 0.208D-01 0.505D-01 0.722D-01
 Coeff:     -0.251D+00-0.121D+01 0.584D+00 0.173D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.76D-04 MaxDP=1.22D-01 DE=-8.60D-05 OVMax= 1.46D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.87D-04    CP:  1.05D+00 -9.13D-02  9.60D-01  1.04D+00  9.34D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47733308689     Delta-E=       -0.000098852131 Rises=F Damp=F
 DIIS: error= 5.75D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47733308689     IErMin=11 ErrMin= 5.75D-05
 ErrMax= 5.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.80D-06 BMatP= 1.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-03-0.150D-03 0.909D-03-0.439D-02 0.227D-01 0.133D+00
 Coeff-Com:  0.126D+00-0.729D+00-0.383D+00 0.762D+00 0.107D+01
 Coeff:     -0.430D-03-0.150D-03 0.909D-03-0.439D-02 0.227D-01 0.133D+00
 Coeff:      0.126D+00-0.729D+00-0.383D+00 0.762D+00 0.107D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.43D-04 MaxDP=8.40D-02 DE=-9.89D-05 OVMax= 9.11D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.64D-05    CP:  1.06D+00 -9.24D-02  9.65D-01  1.07D+00  9.38D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00
 E= -2747.47736308485     Delta-E=       -0.000029997955 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47736308485     IErMin=12 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-06 BMatP= 6.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-04-0.149D-04-0.256D-02-0.429D-02 0.693D-03 0.395D-01
 Coeff-Com:  0.159D+00 0.408D-01-0.390D+00-0.238D+00 0.518D+00 0.877D+00
 Coeff:      0.240D-04-0.149D-04-0.256D-02-0.429D-02 0.693D-03 0.395D-01
 Coeff:      0.159D+00 0.408D-01-0.390D+00-0.238D+00 0.518D+00 0.877D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=3.71D-02 DE=-3.00D-05 OVMax= 3.68D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.36D-05    CP:  1.06D+00 -9.27D-02  9.66D-01  1.08D+00  9.52D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.63D+00
 E= -2747.47736882042     Delta-E=       -0.000005735572 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47736882042     IErMin=13 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.19D-07 BMatP= 2.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03 0.324D-04-0.164D-02 0.105D-02-0.180D-02-0.984D-02
 Coeff-Com:  0.165D-01 0.973D-01-0.886D-02-0.150D+00-0.126D+00 0.179D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.126D-03 0.324D-04-0.164D-02 0.105D-02-0.180D-02-0.984D-02
 Coeff:      0.165D-01 0.973D-01-0.886D-02-0.150D+00-0.126D+00 0.179D+00
 Coeff:      0.100D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=8.28D-05 MaxDP=1.50D-02 DE=-5.74D-06 OVMax= 1.40D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.36D-06    CP:  1.06D+00 -9.27D-02  9.66D-01  1.10D+00  9.63D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.95D+00  1.70D+00
 E= -2747.47736993101     Delta-E=       -0.000001110593 Rises=F Damp=F
 DIIS: error= 9.75D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47736993101     IErMin=14 ErrMin= 9.75D-06
 ErrMax= 9.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-07 BMatP= 7.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-04 0.835D-05-0.602D-04 0.149D-02 0.117D-02-0.367D-02
 Coeff-Com: -0.301D-01-0.455D-01 0.895D-01 0.837D-01-0.141D+00-0.207D+00
 Coeff-Com:  0.241D+00 0.101D+01
 Coeff:      0.313D-04 0.835D-05-0.602D-04 0.149D-02 0.117D-02-0.367D-02
 Coeff:     -0.301D-01-0.455D-01 0.895D-01 0.837D-01-0.141D+00-0.207D+00
 Coeff:      0.241D+00 0.101D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.46D-05 MaxDP=8.15D-03 DE=-1.11D-06 OVMax= 5.98D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.63D-06    CP:  1.06D+00 -9.26D-02  9.66D-01  1.10D+00  9.69D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  2.12D+00  2.13D+00  1.52D+00
 E= -2747.47737034845     Delta-E=       -0.000000417434 Rises=F Damp=F
 DIIS: error= 7.19D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47737034845     IErMin=15 ErrMin= 7.19D-06
 ErrMax= 7.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-07 BMatP= 2.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-04-0.162D-05 0.490D-03-0.259D-03 0.352D-03 0.204D-02
 Coeff-Com: -0.879D-02-0.458D-01 0.264D-01 0.675D-01 0.137D-02-0.106D+00
 Coeff-Com: -0.240D+00 0.246D+00 0.106D+01
 Coeff:     -0.218D-04-0.162D-05 0.490D-03-0.259D-03 0.352D-03 0.204D-02
 Coeff:     -0.879D-02-0.458D-01 0.264D-01 0.675D-01 0.137D-02-0.106D+00
 Coeff:     -0.240D+00 0.246D+00 0.106D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.03D-05 MaxDP=6.07D-03 DE=-4.17D-07 OVMax= 3.91D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  1.06D+00 -9.26D-02  9.67D-01  1.11D+00  9.72D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  2.22D+00  2.35D+00  1.89D+00  1.79D+00
 E= -2747.47737062174     Delta-E=       -0.000000273295 Rises=F Damp=F
 DIIS: error= 6.00D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47737062174     IErMin=16 ErrMin= 6.00D-06
 ErrMax= 6.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.62D-08 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04-0.210D-05 0.103D-03-0.765D-03-0.141D-02-0.225D-02
 Coeff-Com:  0.171D-01 0.517D-01-0.475D-01-0.784D-01 0.687D-01 0.143D+00
 Coeff-Com: -0.137D+00-0.699D+00-0.489D-01 0.174D+01
 Coeff:     -0.193D-04-0.210D-05 0.103D-03-0.765D-03-0.141D-02-0.225D-02
 Coeff:      0.171D-01 0.517D-01-0.475D-01-0.784D-01 0.687D-01 0.143D+00
 Coeff:     -0.137D+00-0.699D+00-0.489D-01 0.174D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.33D-05 MaxDP=6.75D-03 DE=-2.73D-07 OVMax= 6.37D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.78D-06    CP:  1.06D+00 -9.26D-02  9.67D-01  1.11D+00  9.75D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.32D+00  2.34D+00  2.55D+00  2.24D+00  2.84D+00
                    CP:  2.32D+00
 E= -2747.47737095614     Delta-E=       -0.000000334401 Rises=F Damp=F
 DIIS: error= 4.14D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47737095614     IErMin=17 ErrMin= 4.14D-06
 ErrMax= 4.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-08 BMatP= 7.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.882D-05 0.866D-06-0.341D-03 0.865D-04-0.811D-03-0.302D-02
 Coeff-Com:  0.942D-02 0.587D-01-0.343D-01-0.809D-01 0.964D-02 0.135D+00
 Coeff-Com:  0.191D+00-0.363D+00-0.942D+00 0.379D+00 0.164D+01
 Coeff:      0.882D-05 0.866D-06-0.341D-03 0.865D-04-0.811D-03-0.302D-02
 Coeff:      0.942D-02 0.587D-01-0.343D-01-0.809D-01 0.964D-02 0.135D+00
 Coeff:      0.191D+00-0.363D+00-0.942D+00 0.379D+00 0.164D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.92D-05 MaxDP=5.82D-03 DE=-3.34D-07 OVMax= 7.56D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.21D-06    CP:  1.06D+00 -9.27D-02  9.67D-01  1.11D+00  9.76D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  2.41D+00  2.59D+00  2.46D+00  3.00D+00
                    CP:  3.00D+00  2.47D+00
 E= -2747.47737119320     Delta-E=       -0.000000237058 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47737119320     IErMin=18 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 4.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.777D-05 0.144D-05-0.846D-04 0.294D-03 0.319D-03 0.307D-03
 Coeff-Com: -0.632D-02-0.808D-02 0.102D-01 0.161D-01-0.253D-01-0.255D-01
 Coeff-Com:  0.119D+00 0.254D+00-0.235D+00-0.809D+00 0.448D+00 0.126D+01
 Coeff:      0.777D-05 0.144D-05-0.846D-04 0.294D-03 0.319D-03 0.307D-03
 Coeff:     -0.632D-02-0.808D-02 0.102D-01 0.161D-01-0.253D-01-0.255D-01
 Coeff:      0.119D+00 0.254D+00-0.235D+00-0.809D+00 0.448D+00 0.126D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=3.09D-03 DE=-2.37D-07 OVMax= 4.76D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.43D-06    CP:  1.06D+00 -9.27D-02  9.67D-01  1.11D+00  9.76D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  2.43D+00  2.51D+00  2.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.78D+00
 E= -2747.47737125135     Delta-E=       -0.000000058149 Rises=F Damp=F
 DIIS: error= 6.35D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47737125135     IErMin=19 ErrMin= 6.35D-07
 ErrMax= 6.35D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-05-0.276D-06 0.111D-03-0.315D-04 0.787D-04 0.308D-03
 Coeff-Com: -0.369D-02-0.120D-01 0.101D-01 0.183D-01-0.718D-02-0.320D-01
 Coeff-Com: -0.251D-01 0.118D+00 0.165D+00-0.197D+00-0.265D+00 0.178D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.296D-05-0.276D-06 0.111D-03-0.315D-04 0.787D-04 0.308D-03
 Coeff:     -0.369D-02-0.120D-01 0.101D-01 0.183D-01-0.718D-02-0.320D-01
 Coeff:     -0.251D-01 0.118D+00 0.165D+00-0.197D+00-0.265D+00 0.178D+00
 Coeff:      0.105D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.04D-06 MaxDP=5.74D-04 DE=-5.81D-08 OVMax= 9.20D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.69D-07    CP:  1.06D+00 -9.27D-02  9.67D-01  1.11D+00  9.76D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  2.42D+00  2.47D+00  2.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.88D+00  1.43D+00
 E= -2747.47737125430     Delta-E=       -0.000000002950 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47737125430     IErMin=20 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-10 BMatP= 1.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-05-0.278D-06 0.420D-04-0.195D-04 0.104D-04 0.898D-05
 Coeff-Com: -0.446D-03-0.223D-02 0.197D-02 0.324D-02 0.378D-03-0.683D-02
 Coeff-Com: -0.203D-01 0.382D-02 0.641D-01 0.375D-01-0.105D+00-0.892D-01
 Coeff-Com:  0.222D+00 0.891D+00
 Coeff:     -0.206D-05-0.278D-06 0.420D-04-0.195D-04 0.104D-04 0.898D-05
 Coeff:     -0.446D-03-0.223D-02 0.197D-02 0.324D-02 0.378D-03-0.683D-02
 Coeff:     -0.203D-01 0.382D-02 0.641D-01 0.375D-01-0.105D+00-0.892D-01
 Coeff:      0.222D+00 0.891D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.43D-07 MaxDP=1.05D-04 DE=-2.95D-09 OVMax= 1.15D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47737125438     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.28D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47737125438     IErMin=20 ErrMin= 2.28D-07
 ErrMax= 2.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-10 BMatP= 2.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-06-0.194D-04 0.715D-05-0.665D-05-0.457D-04 0.785D-03
 Coeff-Com:  0.231D-02-0.200D-02-0.360D-02 0.184D-02 0.602D-02 0.138D-02
 Coeff-Com: -0.283D-01-0.255D-01 0.587D-01 0.382D-01-0.651D-01-0.194D+00
 Coeff-Com:  0.208D+00 0.100D+01
 Coeff:      0.334D-06-0.194D-04 0.715D-05-0.665D-05-0.457D-04 0.785D-03
 Coeff:      0.231D-02-0.200D-02-0.360D-02 0.184D-02 0.602D-02 0.138D-02
 Coeff:     -0.283D-01-0.255D-01 0.587D-01 0.382D-01-0.651D-01-0.194D+00
 Coeff:      0.208D+00 0.100D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.80D-07 MaxDP=4.23D-05 DE=-8.00D-11 OVMax= 8.86D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  1.00D+00
 E= -2747.47737125452     Delta-E=       -0.000000000144 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47737125452     IErMin=20 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.76D-11 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04 0.139D-04 0.219D-04 0.107D-03 0.202D-03 0.578D-03
 Coeff-Com: -0.114D-02-0.976D-03 0.147D-03 0.325D-02 0.966D-02-0.656D-03
 Coeff-Com: -0.301D-01-0.224D-01 0.488D-01 0.497D-01-0.921D-01-0.463D+00
 Coeff-Com:  0.424D-02 0.149D+01
 Coeff:     -0.211D-04 0.139D-04 0.219D-04 0.107D-03 0.202D-03 0.578D-03
 Coeff:     -0.114D-02-0.976D-03 0.147D-03 0.325D-02 0.966D-02-0.656D-03
 Coeff:     -0.301D-01-0.224D-01 0.488D-01 0.497D-01-0.921D-01-0.463D+00
 Coeff:      0.424D-02 0.149D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=2.18D-05 DE=-1.44D-10 OVMax= 1.25D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.32D-07    CP:  1.00D+00  1.77D+00
 E= -2747.47737125478     Delta-E=       -0.000000000260 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47737125478     IErMin=20 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-11 BMatP= 7.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-05-0.190D-04-0.802D-04-0.324D-03-0.106D-03 0.683D-03
 Coeff-Com:  0.476D-03-0.135D-02-0.126D-02 0.452D-02 0.138D-01-0.175D-02
 Coeff-Com: -0.365D-01 0.166D-02 0.484D-01 0.586D-01-0.223D+00-0.618D+00
 Coeff-Com:  0.210D+00 0.154D+01
 Coeff:     -0.241D-05-0.190D-04-0.802D-04-0.324D-03-0.106D-03 0.683D-03
 Coeff:      0.476D-03-0.135D-02-0.126D-02 0.452D-02 0.138D-01-0.175D-02
 Coeff:     -0.365D-01 0.166D-02 0.484D-01 0.586D-01-0.223D+00-0.618D+00
 Coeff:      0.210D+00 0.154D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=4.31D-05 DE=-2.60D-10 OVMax= 1.55D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  2.29D+00  1.61D+00
 E= -2747.47737125502     Delta-E=       -0.000000000239 Rises=F Damp=F
 DIIS: error= 8.94D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47737125502     IErMin=20 ErrMin= 8.94D-08
 ErrMax= 8.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-11 BMatP= 4.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.915D-05-0.852D-04 0.122D-03 0.688D-03-0.196D-03-0.906D-03
 Coeff-Com:  0.360D-03 0.623D-03-0.190D-02-0.608D-02 0.312D-03 0.185D-01
 Coeff-Com: -0.134D-02-0.263D-01-0.232D-01 0.202D+00 0.200D+00-0.596D+00
 Coeff-Com: -0.468D+00 0.170D+01
 Coeff:     -0.915D-05-0.852D-04 0.122D-03 0.688D-03-0.196D-03-0.906D-03
 Coeff:      0.360D-03 0.623D-03-0.190D-02-0.608D-02 0.312D-03 0.185D-01
 Coeff:     -0.134D-02-0.263D-01-0.232D-01 0.202D+00 0.200D+00-0.596D+00
 Coeff:     -0.468D+00 0.170D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.81D-05 DE=-2.39D-10 OVMax= 1.14D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.56D-08    CP:  1.00D+00  2.45D+00  2.26D+00  1.81D+00
 E= -2747.47737125511     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 4.87D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47737125511     IErMin=20 ErrMin= 4.87D-08
 ErrMax= 4.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.44D-12 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.864D-05 0.191D-03 0.254D-03-0.408D-03-0.442D-03 0.773D-03
 Coeff-Com:  0.673D-03-0.291D-02-0.762D-02 0.182D-02 0.211D-01-0.303D-02
 Coeff-Com: -0.282D-01-0.242D-01 0.175D+00 0.326D+00-0.351D+00-0.827D+00
 Coeff-Com:  0.694D+00 0.103D+01
 Coeff:      0.864D-05 0.191D-03 0.254D-03-0.408D-03-0.442D-03 0.773D-03
 Coeff:      0.673D-03-0.291D-02-0.762D-02 0.182D-02 0.211D-01-0.303D-02
 Coeff:     -0.282D-01-0.242D-01 0.175D+00 0.326D+00-0.351D+00-0.827D+00
 Coeff:      0.694D+00 0.103D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=9.07D-08 MaxDP=7.57D-06 DE=-8.73D-11 OVMax= 6.52D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.24D-08    CP:  1.00D+00  2.55D+00  2.67D+00  2.16D+00  1.59D+00
 E= -2747.47737125513     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 2.91D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47737125513     IErMin=20 ErrMin= 2.91D-08
 ErrMax= 2.91D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-12 BMatP= 7.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04-0.612D-04-0.134D-04 0.903D-04 0.712D-04 0.774D-04
 Coeff-Com: -0.214D-03-0.299D-03 0.130D-02 0.773D-03-0.308D-02-0.591D-03
 Coeff-Com:  0.895D-02-0.157D-01-0.789D-02 0.784D-01 0.349D-01-0.408D+00
 Coeff-Com:  0.131D+00 0.118D+01
 Coeff:     -0.143D-04-0.612D-04-0.134D-04 0.903D-04 0.712D-04 0.774D-04
 Coeff:     -0.214D-03-0.299D-03 0.130D-02 0.773D-03-0.308D-02-0.591D-03
 Coeff:      0.895D-02-0.157D-01-0.789D-02 0.784D-01 0.349D-01-0.408D+00
 Coeff:      0.131D+00 0.118D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=8.35D-08 MaxDP=1.65D-05 DE=-2.36D-11 OVMax= 2.74D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.20D-08    CP:  1.00D+00  2.67D+00  2.70D+00  2.27D+00  1.50D+00
                    CP:  1.67D+00
 E= -2747.47737125510     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47737125513     IErMin=20 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-12 BMatP= 2.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.596D-05-0.164D-04 0.182D-04-0.150D-03 0.882D-04 0.111D-02
 Coeff-Com:  0.161D-02-0.128D-02-0.570D-02 0.145D-02 0.900D-02 0.664D-02
 Coeff-Com: -0.746D-01-0.113D+00 0.184D+00 0.317D+00-0.482D+00-0.347D+00
 Coeff-Com:  0.538D+00 0.966D+00
 Coeff:     -0.596D-05-0.164D-04 0.182D-04-0.150D-03 0.882D-04 0.111D-02
 Coeff:      0.161D-02-0.128D-02-0.570D-02 0.145D-02 0.900D-02 0.664D-02
 Coeff:     -0.746D-01-0.113D+00 0.184D+00 0.317D+00-0.482D+00-0.347D+00
 Coeff:      0.538D+00 0.966D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.00D-08 MaxDP=9.74D-06 DE= 3.27D-11 OVMax= 1.51D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  2.79D+00  2.74D+00  2.27D+00  1.37D+00
                    CP:  2.06D+00  1.53D+00
 E= -2747.47737125516     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47737125516     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.171D-05-0.373D-04-0.309D-04 0.199D-03 0.287D-03
 Coeff-Com: -0.551D-03-0.859D-03 0.111D-02 0.116D-02-0.261D-02-0.640D-02
 Coeff-Com: -0.586D-02 0.126D-01 0.146D-01 0.266D-01-0.609D-01-0.179D+00
 Coeff-Com:  0.103D+00 0.110D+01
 Coeff:      0.108D-04-0.171D-05-0.373D-04-0.309D-04 0.199D-03 0.287D-03
 Coeff:     -0.551D-03-0.859D-03 0.111D-02 0.116D-02-0.261D-02-0.640D-02
 Coeff:     -0.586D-02 0.126D-01 0.146D-01 0.266D-01-0.609D-01-0.179D+00
 Coeff:      0.103D+00 0.110D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=2.46D-06 DE=-5.82D-11 OVMax= 5.69D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.21D-09    CP:  1.00D+00  2.83D+00  2.74D+00  2.25D+00  1.32D+00
                    CP:  2.06D+00  1.70D+00  1.36D+00
 E= -2747.47737125514     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47737125516     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.01D-14 BMatP= 1.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-05 0.616D-04-0.199D-04-0.392D-03-0.538D-03 0.473D-03
 Coeff-Com:  0.181D-02-0.545D-03-0.271D-02-0.163D-02 0.204D-01 0.290D-01
 Coeff-Com: -0.509D-01-0.780D-01 0.127D+00 0.813D-01-0.153D+00-0.230D+00
 Coeff-Com:  0.973D-01 0.116D+01
 Coeff:     -0.251D-05 0.616D-04-0.199D-04-0.392D-03-0.538D-03 0.473D-03
 Coeff:      0.181D-02-0.545D-03-0.271D-02-0.163D-02 0.204D-01 0.290D-01
 Coeff:     -0.509D-01-0.780D-01 0.127D+00 0.813D-01-0.153D+00-0.230D+00
 Coeff:      0.973D-01 0.116D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.61D-09 MaxDP=6.89D-07 DE= 1.91D-11 OVMax= 4.26D-07

 SCF Done:  E(UBHandHLYP) =  -2747.47737126     A.U. after   29 cycles
            NFock= 29  Conv=0.56D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739257699749D+03 PE=-9.638522227207D+03 EE= 2.586571168101D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Jul 22 15:03:56 2021, MaxMem=  4294967296 cpu:      3796.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16356365D+03


 **** Warning!!: The largest beta MO coefficient is  0.15952790D+03

 Leave Link  801 at Thu Jul 22 15:03:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 15:03:57 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 15:03:57 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 15:08:13 2021, MaxMem=  4294967296 cpu:      4057.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+02 2.62D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+01 4.98D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.56D-01 1.63D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.55D-03 7.16D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 7.37D-05 8.81D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.96D-07 7.33D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.99D-09 6.17D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.19D-11 4.20D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-13 3.26D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.95D-15 3.42D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.40D-15 3.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 15:25:59 2021, MaxMem=  4294967296 cpu:     17038.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 15:25:59 2021, MaxMem=  4294967296 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 15:25:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 15:29:32 2021, MaxMem=  4294967296 cpu:      3399.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.78201892D+00 1.25845354D+00-2.88478597D+00
 Polarizability= 1.53340186D+02 4.46933411D-01 1.16822095D+02
                -1.47363048D+00 9.85678568D-02 1.01164983D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000506215    0.000338406   -0.000354271
      2        6          -0.000686874   -0.000233662    0.000119742
      3        1          -0.000135799   -0.000019803    0.000059179
      4        1           0.000015218    0.000110313   -0.000017794
      5        1           0.000009958   -0.000083520   -0.000054241
      6        6           0.000385113    0.000653888    0.001554716
      7        8           0.000445831   -0.000562425   -0.001059611
      8        8          -0.000619422   -0.000444715   -0.000113167
      9        1           0.000037866    0.000046884    0.000127125
     10        7           0.000306921   -0.000794279   -0.001143469
     11        1           0.000528006   -0.000944966    0.000786461
     12        1          -0.000195836    0.000014903    0.000241215
     13        1          -0.000087426    0.000120709   -0.000008799
     14        1          -0.001347279    0.000448449   -0.000296313
     15        6           0.002410468   -0.000165052   -0.000334948
     16        1          -0.000008284    0.000311143    0.000018087
     17        1           0.000153536   -0.000614828   -0.000887414
     18        6          -0.000261873   -0.000039354    0.000080131
     19        1          -0.000441540    0.000975545    0.000538141
     20        8          -0.002210718    0.002446442   -0.000072364
     21        6           0.000671296   -0.000337740    0.000565200
     22        7          -0.000087404   -0.001741302   -0.001779780
     23        1          -0.000126237   -0.000831679    0.001812624
     24        8           0.000407946    0.000716138    0.000530313
     25        1          -0.000441201    0.000246662   -0.000020283
     26        1           0.000130789   -0.000320159   -0.000155219
     27       29           0.001684880   -0.000790123   -0.000148117
     28       17          -0.001044148    0.001494125    0.000012856
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002446442 RMS     0.000781118
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 15:29:32 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002124578 RMS     0.000506527
 Search for a local minimum.
 Step number  11 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50653D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.51D-03 DEPred=-5.77D-03 R= 9.55D-01
 TightC=F SS=  1.41D+00  RLast= 1.16D+00 DXNew= 5.0454D+00 3.4764D+00
 Trust test= 9.55D-01 RLast= 1.16D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00170   0.00224   0.00275   0.00317   0.00349
     Eigenvalues ---    0.00380   0.00441   0.01092   0.01317   0.01359
     Eigenvalues ---    0.01401   0.02389   0.02580   0.03143   0.03247
     Eigenvalues ---    0.03589   0.03747   0.03902   0.03967   0.04153
     Eigenvalues ---    0.04332   0.04582   0.04722   0.04857   0.04940
     Eigenvalues ---    0.05296   0.05366   0.05579   0.06045   0.06546
     Eigenvalues ---    0.06960   0.07067   0.09402   0.10449   0.10741
     Eigenvalues ---    0.12963   0.13122   0.13287   0.13541   0.14947
     Eigenvalues ---    0.15593   0.15678   0.16079   0.16572   0.16787
     Eigenvalues ---    0.16959   0.18155   0.18896   0.20235   0.20416
     Eigenvalues ---    0.23107   0.23827   0.23884   0.27751   0.28072
     Eigenvalues ---    0.30076   0.31466   0.32601   0.34045   0.35020
     Eigenvalues ---    0.35165   0.35517   0.35619   0.35852   0.35997
     Eigenvalues ---    0.36711   0.36739   0.38517   0.38866   0.47510
     Eigenvalues ---    0.48387   0.51843   0.53027   0.56550   0.57092
     Eigenvalues ---    0.79749   0.84276   1.01319
 RFO step:  Lambda=-1.57133551D-03 EMin= 1.70040206D-03
 Quintic linear search produced a step of  0.34652.
 Iteration  1 RMS(Cart)=  0.17566395 RMS(Int)=  0.01068616
 Iteration  2 RMS(Cart)=  0.02302165 RMS(Int)=  0.00378895
 Iteration  3 RMS(Cart)=  0.00034627 RMS(Int)=  0.00378521
 Iteration  4 RMS(Cart)=  0.00000297 RMS(Int)=  0.00378521
 Iteration  5 RMS(Cart)=  0.00000020 RMS(Int)=  0.00378521
 ITry= 1 IFail=0 DXMaxC= 7.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87785  -0.00008   0.00094   0.00176   0.00269   2.88054
    R2        2.05627   0.00000  -0.00007  -0.00028  -0.00034   2.05593
    R3        2.05012   0.00002   0.00006   0.00002   0.00008   2.05020
    R4        2.05564  -0.00003  -0.00030  -0.00042  -0.00072   2.05493
    R5        2.87998  -0.00095  -0.00033   0.00042   0.00009   2.88007
    R6        2.77119  -0.00040  -0.00260   0.00122  -0.00138   2.76981
    R7        2.05937   0.00025   0.00076  -0.00047   0.00028   2.05965
    R8        2.29349   0.00143  -0.00139  -0.00027  -0.00165   2.29184
    R9        2.46456  -0.00019   0.00110   0.00115   0.00225   2.46681
   R10        3.77631   0.00145   0.01887   0.02624   0.04511   3.82142
   R11        1.80890   0.00012  -0.00018  -0.00007  -0.00024   1.80866
   R12        1.90447   0.00030   0.00007   0.00049   0.00056   1.90503
   R13        1.90884   0.00002   0.00056  -0.00030   0.00026   1.90910
   R14        2.06099  -0.00010  -0.00005  -0.00038  -0.00043   2.06057
   R15        2.87745   0.00083  -0.00053   0.00351   0.00298   2.88043
   R16        3.90070   0.00009   0.01024  -0.01224  -0.00245   3.89825
   R17        2.88235  -0.00005   0.00136  -0.00402   0.00292   2.88527
   R18        2.76695   0.00105   0.00389  -0.00325   0.00123   2.76818
   R19        2.05028   0.00003  -0.00003  -0.00012  -0.00015   2.05013
   R20        2.05589  -0.00042   0.00077  -0.00173  -0.00097   2.05493
   R21        2.05434  -0.00012  -0.00073   0.00026  -0.00047   2.05387
   R22        1.91647  -0.00066   0.00218  -0.00498  -0.00110   1.91536
   R23        3.04123   0.00009   0.00643  -0.00887  -0.00128   3.03995
   R24        2.29788  -0.00106   0.00148  -0.00262   0.00174   2.29962
   R25        3.86214   0.00030  -0.01712   0.00343  -0.01659   3.84555
   R26        2.46055   0.00029   0.00040   0.00090   0.00130   2.46185
   R27        1.90585   0.00118  -0.00010   0.00267   0.00108   1.90693
   R28        3.90471  -0.00047   0.00318   0.00462   0.00386   3.90857
   R29        1.81115  -0.00026  -0.00007  -0.00049  -0.00056   1.81060
   R30        4.17945  -0.00035  -0.01528   0.01125  -0.00402   4.17542
    A1        1.95809  -0.00003   0.00085   0.00193   0.00278   1.96087
    A2        1.91063  -0.00002   0.00005  -0.00042  -0.00036   1.91027
    A3        1.95596  -0.00002  -0.00033  -0.00204  -0.00237   1.95360
    A4        1.84899   0.00001  -0.00036   0.00005  -0.00031   1.84868
    A5        1.90000   0.00004  -0.00025  -0.00166  -0.00190   1.89810
    A6        1.88580   0.00001   0.00001   0.00229   0.00230   1.88810
    A7        2.00963  -0.00002  -0.00014  -0.00849  -0.00866   2.00097
    A8        1.99872   0.00078  -0.00040  -0.00682  -0.00724   1.99148
    A9        1.91915  -0.00037  -0.00015  -0.00174  -0.00185   1.91730
   A10        1.86988  -0.00095   0.00028   0.00208   0.00227   1.87215
   A11        1.80385   0.00037  -0.00099   0.00882   0.00780   1.81164
   A12        1.84589   0.00016   0.00149   0.00919   0.01066   1.85654
   A13        2.10844   0.00055   0.00225   0.00401   0.00624   2.11469
   A14        2.10081  -0.00037  -0.00383  -0.00385  -0.00769   2.09312
   A15        2.07358  -0.00017   0.00149  -0.00016   0.00131   2.07490
   A16        2.07426   0.00139  -0.00064  -0.00881  -0.00945   2.06481
   A17        1.98317  -0.00008   0.00016   0.00046   0.00063   1.98379
   A18        1.90960  -0.00016   0.00289  -0.00115   0.00174   1.91134
   A19        1.93065   0.00025  -0.00395   0.00230  -0.00165   1.92900
   A20        1.87592  -0.00005  -0.00343   0.00313  -0.00029   1.87563
   A21        1.91304  -0.00007  -0.00103  -0.00300  -0.00507   1.90797
   A22        2.30931  -0.00019  -0.01255  -0.00553  -0.02212   2.28718
   A23        1.81718   0.00002   0.00452   0.00419   0.00950   1.82669
   A24        1.86832   0.00008  -0.00169   0.00639   0.00689   1.87520
   A25        1.61806  -0.00028  -0.01856  -0.02311  -0.03974   1.57832
   A26        2.00371   0.00021  -0.00294  -0.00213  -0.00539   1.99832
   A27        2.00061  -0.00026  -0.00242  -0.00603  -0.01082   1.98979
   A28        1.80589   0.00036   0.03031   0.02771   0.05711   1.86301
   A29        1.84760   0.00004   0.00433   0.00222   0.00763   1.85523
   A30        1.91257   0.00007  -0.00136  -0.00060  -0.00196   1.91061
   A31        1.94945   0.00048   0.00119   0.00613   0.00731   1.95676
   A32        1.94989   0.00042  -0.00148   0.00012  -0.00136   1.94853
   A33        1.85415  -0.00013  -0.00303   0.00381   0.00077   1.85492
   A34        1.88774  -0.00026   0.00658  -0.00240   0.00418   1.89192
   A35        1.90661  -0.00063  -0.00175  -0.00714  -0.00888   1.89773
   A36        1.17039   0.00083  -0.00025   0.00709   0.00860   1.17899
   A37        2.03348   0.00064   0.00143   0.01380   0.00641   2.03988
   A38        2.10382  -0.00030   0.00407   0.00101   0.00662   2.11044
   A39        2.09418   0.00049  -0.00170   0.00000  -0.00242   2.09176
   A40        2.08434  -0.00018  -0.00233  -0.00110  -0.00423   2.08012
   A41        1.95244   0.00047   0.00441   0.00700   0.01598   1.96842
   A42        1.96179  -0.00009  -0.00056   0.02226   0.01252   1.97431
   A43        1.78866   0.00061   0.02010  -0.01409   0.00931   1.79797
   A44        1.96455  -0.00046  -0.02928  -0.00859  -0.03636   1.92819
   A45        1.99143   0.00013  -0.00034   0.00028  -0.00006   1.99137
   A46        1.51349   0.00060  -0.00548   0.02005   0.00872   1.52221
   A47        1.70043  -0.00016  -0.01766   0.00703  -0.01491   1.68552
   A48        1.37476  -0.00020   0.00639  -0.00848   0.00547   1.38022
   A49        2.83417  -0.00023   0.10368   0.01544   0.11564   2.94981
   A50        1.63618  -0.00057   0.00769  -0.04458  -0.00152   1.63466
   A51        2.88824   0.00040   0.00091   0.01157   0.01419   2.90243
   A52        2.97398  -0.00122  -0.06490  -0.11865  -0.18488   2.78910
    D1       -1.08103  -0.00038  -0.00907  -0.01922  -0.02827  -1.10930
    D2        3.02263   0.00029  -0.00899  -0.00859  -0.01760   3.00504
    D3        0.94745  -0.00017  -0.01053  -0.01460  -0.02513   0.92232
    D4       -3.12846  -0.00036  -0.00917  -0.02020  -0.02935   3.12538
    D5        0.97521   0.00031  -0.00909  -0.00957  -0.01868   0.95653
    D6       -1.09998  -0.00016  -0.01063  -0.01558  -0.02621  -1.12618
    D7        1.06272  -0.00036  -0.00901  -0.02148  -0.03047   1.03225
    D8       -1.11680   0.00031  -0.00892  -0.01085  -0.01980  -1.13659
    D9        3.09120  -0.00015  -0.01047  -0.01686  -0.02733   3.06388
   D10       -2.75885   0.00082   0.03622   0.06543   0.10165  -2.65720
   D11        0.41139   0.00067   0.04131   0.06537   0.10667   0.51806
   D12       -0.51366   0.00105   0.03581   0.05147   0.08727  -0.42638
   D13        2.65659   0.00090   0.04091   0.05140   0.09229   2.74888
   D14        1.43114   0.00103   0.03715   0.06622   0.10339   1.53452
   D15       -1.68181   0.00089   0.04224   0.06615   0.10841  -1.57340
   D16       -1.30156  -0.00011   0.05353  -0.09317  -0.03964  -1.34120
   D17        0.76181  -0.00012   0.04873  -0.08865  -0.03992   0.72190
   D18        2.73015   0.00011   0.05379  -0.07830  -0.02449   2.70566
   D19       -1.48966   0.00010   0.04899  -0.07378  -0.02477  -1.51443
   D20        0.81441   0.00001   0.05415  -0.09301  -0.03888   0.77553
   D21        2.87779   0.00000   0.04935  -0.08849  -0.03916   2.83862
   D22       -0.07870   0.00087  -0.04231   0.00372  -0.03856  -0.11726
   D23        3.03468   0.00101  -0.04737   0.00373  -0.04367   2.99101
   D24       -0.04204   0.00003  -0.01201   0.00101  -0.01098  -0.05302
   D25        3.12764  -0.00013  -0.00702   0.00088  -0.00616   3.12148
   D26        2.20383  -0.00006  -0.10638  -0.02086  -0.12462   2.07921
   D27       -1.23794  -0.00019  -0.00431   0.00182  -0.00510  -1.24304
   D28       -1.24205   0.00032   0.06207   0.00165   0.06361  -1.17844
   D29        0.80775   0.00050   0.05817   0.00970   0.06777   0.87552
   D30        2.94929   0.00033   0.05568   0.00498   0.06055   3.00984
   D31        1.15042  -0.00009   0.03479  -0.01935   0.01525   1.16566
   D32       -3.08297   0.00009   0.03090  -0.01130   0.01940  -3.06357
   D33       -0.94143  -0.00008   0.02840  -0.01603   0.01218  -0.92925
   D34        3.00371   0.00022   0.05890  -0.00024   0.05847   3.06219
   D35       -1.22968   0.00039   0.05500   0.00782   0.06263  -1.16704
   D36        0.91187   0.00023   0.05251   0.00309   0.05541   0.96728
   D37        0.85887   0.00020   0.05742   0.00359   0.06149   0.92037
   D38        2.90867   0.00037   0.05353   0.01164   0.06565   2.97432
   D39       -1.23297   0.00021   0.05103   0.00691   0.05843  -1.17454
   D40        0.15104  -0.00080  -0.08946  -0.08426  -0.17032  -0.01928
   D41       -1.94036  -0.00029  -0.05757  -0.05179  -0.11113  -2.05149
   D42        2.31287  -0.00049  -0.05527  -0.04760  -0.10228   2.21059
   D43        1.59416   0.00056   0.02941   0.06495   0.09605   1.69021
   D44       -1.50324   0.00033   0.02847   0.06752   0.09680  -1.40645
   D45       -2.59758   0.00060   0.02959   0.06291   0.09321  -2.50437
   D46        0.58821   0.00037   0.02864   0.06548   0.09396   0.68216
   D47       -0.86182   0.00053   0.02305   0.04981   0.07446  -0.78735
   D48        2.32397   0.00030   0.02210   0.05238   0.07521   2.39917
   D49       -0.37259   0.00045   0.02782   0.05526   0.08129  -0.29131
   D50        2.81319   0.00022   0.02687   0.05783   0.08203   2.89522
   D51        0.74872  -0.00053  -0.07513  -0.05972  -0.13579   0.61293
   D52       -1.48138  -0.00021  -0.03774  -0.07227  -0.10986  -1.59125
   D53       -1.37679  -0.00033  -0.07098  -0.05667  -0.12737  -1.50415
   D54        2.67630  -0.00002  -0.03358  -0.06922  -0.10145   2.57485
   D55        2.67956  -0.00046  -0.06888  -0.05136  -0.11869   2.56087
   D56        0.44946  -0.00014  -0.03149  -0.06391  -0.09277   0.35669
   D57        0.10221  -0.00043  -0.01229  -0.01280  -0.02770   0.07451
   D58       -3.08332  -0.00018  -0.01133  -0.01533  -0.02840  -3.11172
   D59        3.10901  -0.00091  -0.06939  -0.14057  -0.20770   2.90132
   D60        0.13503   0.00030  -0.00449  -0.02192  -0.02282   0.11221
   D61        1.28843  -0.00212  -0.06641  -0.24073  -0.31635   0.97208
   D62       -0.06957  -0.00010   0.01724  -0.03624  -0.01853  -0.08811
   D63        3.11572  -0.00033   0.01613  -0.03375  -0.01808   3.09764
   D64       -0.33980   0.00007   0.02107   0.04922   0.06704  -0.27276
   D65        3.08268  -0.00004  -0.08524   0.00635  -0.06861   3.01408
   D66        1.75141   0.00006   0.03710   0.04642   0.07653   1.82793
   D67       -1.10929  -0.00004  -0.06921   0.00355  -0.05912  -1.16842
   D68       -2.56348  -0.00011   0.04198   0.02817   0.06529  -2.49819
   D69        0.85900  -0.00022  -0.06434  -0.01470  -0.07036   0.78865
         Item               Value     Threshold  Converged?
 Maximum Force            0.002125     0.000450     NO 
 RMS     Force            0.000507     0.000300     NO 
 Maximum Displacement     0.707602     0.001800     NO 
 RMS     Displacement     0.187344     0.001200     NO 
 Predicted change in Energy=-1.754772D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 15:29:32 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.968314    0.865517    2.539991
      2          6           0       -3.963217    0.863592    1.385126
      3          1           0       -2.669671   -0.139518    2.830430
      4          1           0       -3.433707    1.302852    3.417029
      5          1           0       -2.076076    1.441600    2.306489
      6          6           0       -3.421480    0.291614    0.080467
      7          8           0       -3.857091    0.653224   -0.992072
      8          8           0       -2.498468   -0.631066    0.107475
      9          1           0       -2.196721   -0.846854    0.989761
     10          7           0       -4.529502    2.180783    1.080719
     11          1           0       -4.805774    0.214585    1.623495
     12          1           0       -5.232752    2.411308    1.765234
     13          1           0       -3.814817    2.893207    1.128494
     14          1           0       -6.460710    5.094443   -1.506427
     15          6           0       -6.355595    4.385635   -2.328330
     16          1           0       -8.118991    4.973994   -3.399291
     17          1           0       -6.743035    5.965033   -3.780631
     18          6           0       -7.047547    4.943273   -3.566717
     19          1           0       -7.229531    2.544899   -2.649789
     20          8           0       -4.286496    3.243198   -1.960757
     21          6           0       -4.848956    4.189589   -2.479264
     22          7           0       -6.893548    3.101698   -1.872352
     23          1           0       -7.685903    3.206638   -1.256357
     24          8           0       -4.142340    5.070377   -3.128936
     25          1           0       -6.854783    4.330774   -4.443614
     26          1           0       -4.661810    5.762951   -3.539421
     27         29           0       -5.462990    1.882088   -1.009774
     28         17           0       -6.940125    0.377477   -0.349259
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524319   0.000000
     3  H    1.087951   2.183666   0.000000
     4  H    1.084918   2.145217   1.734439   0.000000
     5  H    1.087421   2.178142   1.768277   1.759463   0.000000
     6  C    2.565927   1.524066   2.883296   3.486460   2.843898
     7  O    3.648350   2.388847   4.080433   4.476767   3.830673
     8  O    2.894416   2.451915   2.772258   3.945612   3.051232
     9  H    2.435319   2.490472   2.027823   3.470302   2.642981
    10  N    2.509324   1.465720   3.450255   2.725780   2.840458
    11  H    2.154050   1.089922   2.478915   2.506722   3.069738
    12  H    2.849105   2.037554   3.769714   2.682101   3.346326
    13  H    2.611593   2.051151   3.661334   2.812804   2.553048
    14  H    6.815727   5.700758   7.782972   6.912259   6.863425
    15  C    6.896771   5.649603   7.789471   7.144938   6.961550
    16  H    8.870407   7.553576   9.728953   9.049386   9.030534
    17  H    8.955660   7.774133   9.877448   9.192057   8.904773
    18  C    8.400006   7.118822   9.269523   8.665172   8.454098
    19  H    6.921857   5.456752   7.617823   7.263418   7.234643
    20  O    5.258108   4.118491   6.083779   5.780378   5.132358
    21  C    6.307074   5.174969   7.189110   6.715836   6.176062
    22  N    6.314802   4.920073   7.103716   6.571445   6.589891
    23  H    6.492207   5.130856   7.284310   6.598948   6.876001
    24  O    7.155133   6.172997   8.051448   7.585913   6.854292
    25  H    8.711106   7.372700   9.508438   9.091852   8.760551
    26  H    7.988244   6.981613   8.909701   8.354216   7.715877
    27  Cu   4.456193   3.003698   5.161075   4.904089   4.760548
    28  Cl   4.935710   3.479423   5.349251   5.228405   5.643078
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.212790   0.000000
     8  O    1.305381   2.168932   0.000000
     9  H    1.903408   2.989102   0.957102   0.000000
    10  N    2.407733   2.661209   3.602610   3.823183   0.000000
    11  H    2.074400   2.816663   2.887404   2.887114   2.058365
    12  H    3.257645   3.547681   4.413674   4.520450   1.008099
    13  H    2.832201   3.084820   3.898173   4.077443   1.010250
    14  H    5.901044   5.173762   7.147412   7.727326   4.348827
    15  C    5.583220   4.686043   6.780698   7.462232   4.451696
    16  H    7.489994   6.528977   8.677810   9.392515   6.384116
    17  H    7.624204   6.657330   8.754556   9.477733   6.546220
    18  C    6.934568   5.933996   8.078803   8.821427   5.964105
    19  H    5.199311   4.207114   6.330262   7.076687   4.619462
    20  O    3.691435   2.798339   4.741787   5.459051   3.230844
    21  C    4.876896   3.962500   5.954387   6.665902   4.100101
    22  N    4.874969   3.998747   6.096718   6.770741   3.893253
    23  H    5.335707   4.609725   6.595263   7.183799   4.059208
    24  O    5.801421   4.915160   6.758929   7.467445   5.120629
    25  H    6.969195   5.867168   8.019336   8.833286   6.367703
    26  H    6.676641   5.765923   7.672246   8.383298   5.847660
    27  Cu   2.808201   2.022209   4.043832   4.702529   2.308848
    28  Cl   3.545828   3.161383   4.577563   5.078567   3.332845
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.242318   0.000000
    13  H    2.898626   1.627331   0.000000
    14  H    6.028949   4.405776   4.334628   0.000000
    15  C    5.951178   4.681454   4.542304   1.090404   0.000000
    16  H    7.671881   6.447484   6.584560   2.519392   2.145388
    17  H    8.125590   6.757702   6.489229   2.451457   2.180318
    18  C    7.370504   6.175275   6.057913   2.147562   1.524257
    19  H    5.437455   4.847412   5.104607   2.898023   2.062865
    20  O    4.721123   3.933250   3.144590   2.891493   2.391955
    21  C    5.712718   4.617938   3.970638   2.088761   1.526820
    22  N    4.991509   4.057944   4.304315   2.071783   1.464857
    23  H    5.053817   3.972469   4.557528   2.264385   2.075784
    24  O    6.826746   5.675611   4.793022   2.829833   2.451192
    25  H    7.612572   6.698144   6.508178   3.060319   2.174080
    26  H    7.580289   6.300703   5.544570   2.795713   2.496527
    27  Cu   3.185373   2.834388   2.882885   3.400196   2.966999
    28  Cl   2.910970   3.394507   4.275536   4.880435   4.508185
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.738055   0.000000
    18  C    1.084882   1.087420   0.000000
    19  H    2.693213   3.634942   2.574116   0.000000
    20  O    4.444441   4.093277   3.618392   3.102232   0.000000
    21  C    3.486384   2.904013   2.566007   2.898486   1.216909
    22  N    2.709012   3.444253   2.507187   1.013567   2.612385
    23  H    2.811277   3.856126   2.959926   1.608673   3.471813
    24  O    3.986996   2.826434   2.940754   4.017260   2.173479
    25  H    1.761410   1.767155   1.086859   2.558827   3.734099
    26  H    3.548829   2.104879   2.522767   4.211947   2.997031
    27  Cu   4.724830   5.097706   4.291809   2.499927   2.034976
    28  Cl   5.640956   6.560027   5.586597   3.173943   4.225048
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.394202   0.000000
    23  H    3.241908   1.009103   0.000000
    24  O    1.302755   3.608857   4.420059   0.000000
    25  H    2.811040   2.850179   3.480381   3.103665   0.000000
    26  H    1.906417   3.852537   4.570805   0.958126   2.770889
    27  Cu   2.803747   2.068329   2.599342   4.049710   4.441217
    28  Cl   4.841705   3.121436   3.063195   6.130051   5.692063
                   26         27         28
    26  H    0.000000
    27  Cu   4.701287   0.000000
    28  Cl   6.661170   2.209540   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.83D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.789262    1.055727   -1.385065
      2          6           0       -2.668482    0.255042   -0.732147
      3          1           0       -4.760063    0.846850   -0.940594
      4          1           0       -3.873312    0.774202   -2.429444
      5          1           0       -3.605385    2.126366   -1.336019
      6          6           0       -2.432301    0.575325    0.739047
      7          8           0       -1.339928    0.429981    1.245460
      8          8           0       -3.424629    0.978419    1.485251
      9          1           0       -4.246712    1.084462    1.006732
     10          7           0       -1.376316    0.367602   -1.414769
     11          1           0       -2.923438   -0.804638   -0.729838
     12          1           0       -1.383009   -0.204545   -2.244749
     13          1           0       -1.210959    1.321015   -1.705055
     14          1           0        2.962675    0.154151   -1.614494
     15          6           0        2.971457   -0.011267   -0.536746
     16          1           0        4.732291   -1.235633   -0.481224
     17          1           0        5.097745    0.463283   -0.450211
     18          6           0        4.399887   -0.284027   -0.080073
     19          1           0        2.290288   -1.594839    0.596268
     20          8           0        1.168910    1.287130    0.350066
     21          6           0        2.348512    1.251716    0.053163
     22          7           0        2.036258   -1.102292   -0.252370
     23          1           0        2.024198   -1.805266   -0.976228
     24          8           0        3.072276    2.325310    0.197139
     25          1           0        4.473561   -0.323999    1.003549
     26          1           0        3.997342    2.205737   -0.021864
     27         29           0        0.117112   -0.443222    0.148245
     28         17           0       -0.728410   -2.484277    0.183625
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8502926      0.3222768      0.2732813
 Leave Link  202 at Thu Jul 22 15:29:32 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.8494786326 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 15:29:32 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.90D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.90D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 15:29:33 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 15:29:33 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999260   -0.038112    0.001639   -0.004977 Ang=  -4.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04643543026    
 Leave Link  401 at Thu Jul 22 15:29:36 2021, MaxMem=  4294967296 cpu:        38.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.40238684764    
 DIIS: error= 1.29D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.40238684764     IErMin= 1 ErrMin= 1.29D-02
 ErrMax= 1.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-01 BMatP= 3.55D-01
 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.43D-02 MaxDP=1.10D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.98D-02    CP:  1.51D+00
 E= -2745.42597968242     Delta-E=        1.976407165228 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.68D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.40238684764     IErMin= 1 ErrMin= 1.29D-02
 ErrMax= 7.68D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D+01 BMatP= 3.55D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D+00 0.200D-01
 Coeff:      0.980D+00 0.200D-01
 Gap=     0.178 Goal=   None    Shift=    0.000
 Gap=     0.415 Goal=   None    Shift=    0.000
 RMSDP=1.30D-01 MaxDP=1.62D+01 DE= 1.98D+00 OVMax= 4.42D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.75D-03    CP:  1.00D+00 -8.17D-02
 E= -2747.47317344188     Delta-E=       -2.047193759468 Rises=F Damp=F
 DIIS: error= 3.29D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.47317344188     IErMin= 3 ErrMin= 3.29D-03
 ErrMax= 3.29D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-02 BMatP= 3.55D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-01 0.330D-01 0.100D+01
 Coeff:     -0.351D-01 0.330D-01 0.100D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=2.47D-03 MaxDP=3.56D-01 DE=-2.05D+00 OVMax= 2.28D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.64D-03    CP:  9.90D-01 -5.56D-02  9.78D-01
 E= -2747.47832260590     Delta-E=       -0.005149164020 Rises=F Damp=F
 DIIS: error= 5.85D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47832260590     IErMin= 4 ErrMin= 5.85D-04
 ErrMax= 5.85D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-03 BMatP= 3.02D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-01 0.446D-02 0.232D+00 0.785D+00
 Coeff:     -0.214D-01 0.446D-02 0.232D+00 0.785D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.56D-04 MaxDP=9.74D-02 DE=-5.15D-03 OVMax= 9.45D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.90D-04    CP:  9.86D-01 -5.20D-02  9.63D-01  1.11D+00
 E= -2747.47868170042     Delta-E=       -0.000359094518 Rises=F Damp=F
 DIIS: error= 5.10D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47868170042     IErMin= 5 ErrMin= 5.10D-04
 ErrMax= 5.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-03 BMatP= 2.47D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-02-0.160D-02 0.321D-01 0.434D+00 0.544D+00
 Coeff:     -0.793D-02-0.160D-02 0.321D-01 0.434D+00 0.544D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.71D-04 MaxDP=5.23D-02 DE=-3.59D-04 OVMax= 4.48D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.93D-04    CP:  9.89D-01 -5.52D-02  9.72D-01  1.07D+00  8.11D-01
 E= -2747.47897586473     Delta-E=       -0.000294164308 Rises=F Damp=F
 DIIS: error= 1.59D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47897586473     IErMin= 6 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-05 BMatP= 1.36D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-02-0.112D-02-0.459D-02 0.438D-01 0.153D+00 0.811D+00
 Coeff:     -0.175D-02-0.112D-02-0.459D-02 0.438D-01 0.153D+00 0.811D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=2.77D-02 DE=-2.94D-04 OVMax= 3.11D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.89D-05    CP:  9.90D-01 -5.60D-02  9.74D-01  1.07D+00  8.51D-01
                    CP:  1.26D+00
 E= -2747.47903172420     Delta-E=       -0.000055859467 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47903172420     IErMin= 7 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-05 BMatP= 8.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-03 0.465D-04-0.121D-02-0.852D-01-0.790D-01 0.256D+00
 Coeff-Com:  0.909D+00
 Coeff:      0.536D-03 0.465D-04-0.121D-02-0.852D-01-0.790D-01 0.256D+00
 Coeff:      0.909D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.28D-04 MaxDP=3.72D-02 DE=-5.59D-05 OVMax= 3.56D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.00D-05    CP:  9.92D-01 -5.76D-02  9.78D-01  1.04D+00  8.40D-01
                    CP:  1.67D+00  1.73D+00
 E= -2747.47907479722     Delta-E=       -0.000043073025 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47907479722     IErMin= 8 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-05 BMatP= 3.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-03 0.173D-03-0.320D-02 0.257D-02-0.154D-01-0.199D+00
 Coeff-Com: -0.184D-01 0.123D+01
 Coeff:      0.533D-03 0.173D-03-0.320D-02 0.257D-02-0.154D-01-0.199D+00
 Coeff:     -0.184D-01 0.123D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=2.78D-02 DE=-4.31D-05 OVMax= 4.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.03D-05    CP:  9.94D-01 -5.79D-02  9.77D-01  1.05D+00  8.76D-01
                    CP:  2.03D+00  2.48D+00  1.87D+00
 E= -2747.47911483062     Delta-E=       -0.000040033405 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47911483062     IErMin= 9 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-05 BMatP= 1.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.870D-04 0.692D-04 0.177D-02 0.527D-01 0.398D-01-0.245D+00
 Coeff-Com: -0.653D+00 0.305D+00 0.150D+01
 Coeff:     -0.870D-04 0.692D-04 0.177D-02 0.527D-01 0.398D-01-0.245D+00
 Coeff:     -0.653D+00 0.305D+00 0.150D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.29D-04 MaxDP=5.79D-02 DE=-4.00D-05 OVMax= 6.89D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.87D-05    CP:  9.96D-01 -5.91D-02  9.79D-01  1.04D+00  9.02D-01
                    CP:  2.67D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2747.47916653156     Delta-E=       -0.000051700939 Rises=F Damp=F
 DIIS: error= 8.79D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47916653156     IErMin=10 ErrMin= 8.79D-05
 ErrMax= 8.79D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.20D-06 BMatP= 1.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.613D-03-0.141D-03 0.505D-02 0.161D-01 0.311D-01 0.100D+00
 Coeff-Com: -0.240D+00-0.120D+01 0.659D+00 0.163D+01
 Coeff:     -0.613D-03-0.141D-03 0.505D-02 0.161D-01 0.311D-01 0.100D+00
 Coeff:     -0.240D+00-0.120D+01 0.659D+00 0.163D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.79D-04 MaxDP=8.69D-02 DE=-5.17D-05 OVMax= 9.94D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.70D-04    CP:  1.00D+00 -6.09D-02  9.81D-01  1.04D+00  9.63D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47921313730     Delta-E=       -0.000046605740 Rises=F Damp=F
 DIIS: error= 4.23D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47921313730     IErMin=11 ErrMin= 4.23D-05
 ErrMax= 4.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-06 BMatP= 7.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-03-0.985D-04-0.794D-03-0.665D-02 0.120D-01 0.140D+00
 Coeff-Com:  0.165D+00-0.680D+00-0.338D+00 0.708D+00 0.100D+01
 Coeff:     -0.257D-03-0.985D-04-0.794D-03-0.665D-02 0.120D-01 0.140D+00
 Coeff:      0.165D+00-0.680D+00-0.338D+00 0.708D+00 0.100D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.45D-04 MaxDP=4.57D-02 DE=-4.66D-05 OVMax= 4.93D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.74D-05    CP:  1.00D+00 -6.15D-02  9.81D-01  1.05D+00  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2747.47922364488     Delta-E=       -0.000010507577 Rises=F Damp=F
 DIIS: error= 2.29D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47922364488     IErMin=12 ErrMin= 2.29D-05
 ErrMax= 2.29D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-06 BMatP= 2.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-04 0.623D-06-0.352D-02-0.281D-02 0.486D-02 0.377D-01
 Coeff-Com:  0.152D+00 0.111D-01-0.363D+00-0.149D+00 0.488D+00 0.824D+00
 Coeff:      0.557D-04 0.623D-06-0.352D-02-0.281D-02 0.486D-02 0.377D-01
 Coeff:      0.152D+00 0.111D-01-0.363D+00-0.149D+00 0.488D+00 0.824D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.89D-02 DE=-1.05D-05 OVMax= 1.83D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  1.00D+00 -6.17D-02  9.81D-01  1.06D+00  1.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00  1.46D+00
 E= -2747.47922536710     Delta-E=       -0.000001722223 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47922536710     IErMin=13 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-07 BMatP= 1.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.731D-04 0.205D-04-0.139D-02 0.235D-02 0.184D-02-0.981D-02
 Coeff-Com:  0.334D-03 0.518D-01 0.152D-01-0.874D-01-0.111D+00 0.108D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.731D-04 0.205D-04-0.139D-02 0.235D-02 0.184D-02-0.981D-02
 Coeff:      0.334D-03 0.518D-01 0.152D-01-0.874D-01-0.111D+00 0.108D+00
 Coeff:      0.103D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.35D-05 MaxDP=7.88D-03 DE=-1.72D-06 OVMax= 6.74D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.03D-06    CP:  1.00D+00 -6.17D-02  9.81D-01  1.07D+00  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.64D+00  1.79D+00
 E= -2747.47922573572     Delta-E=       -0.000000368620 Rises=F Damp=F
 DIIS: error= 7.97D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47922573572     IErMin=14 ErrMin= 7.97D-06
 ErrMax= 7.97D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-07 BMatP= 2.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04 0.510D-05 0.333D-03 0.130D-02 0.673D-04-0.675D-02
 Coeff-Com: -0.343D-01-0.398D-01 0.109D+00 0.643D-01-0.156D+00-0.230D+00
 Coeff-Com:  0.244D+00 0.105D+01
 Coeff:      0.157D-04 0.510D-05 0.333D-03 0.130D-02 0.673D-04-0.675D-02
 Coeff:     -0.343D-01-0.398D-01 0.109D+00 0.643D-01-0.156D+00-0.230D+00
 Coeff:      0.244D+00 0.105D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.55D-05 MaxDP=4.43D-03 DE=-3.69D-07 OVMax= 3.54D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  1.00D+00 -6.17D-02  9.80D-01  1.08D+00  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.74D+00  2.36D+00  1.68D+00
 E= -2747.47922594072     Delta-E=       -0.000000204998 Rises=F Damp=F
 DIIS: error= 7.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47922594072     IErMin=15 ErrMin= 7.23D-06
 ErrMax= 7.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.87D-08 BMatP= 1.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-04-0.361D-05 0.682D-03-0.748D-03-0.790D-03 0.731D-03
 Coeff-Com: -0.646D-02-0.266D-01 0.200D-01 0.459D-01 0.342D-02-0.956D-01
 Coeff-Com: -0.362D+00 0.223D+00 0.120D+01
 Coeff:     -0.242D-04-0.361D-05 0.682D-03-0.748D-03-0.790D-03 0.731D-03
 Coeff:     -0.646D-02-0.266D-01 0.200D-01 0.459D-01 0.342D-02-0.956D-01
 Coeff:     -0.362D+00 0.223D+00 0.120D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.18D-05 MaxDP=4.34D-03 DE=-2.05D-07 OVMax= 2.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  1.00D+00 -6.17D-02  9.80D-01  1.08D+00  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.83D+00  2.77D+00  2.29D+00  1.84D+00
 E= -2747.47922611066     Delta-E=       -0.000000169935 Rises=F Damp=F
 DIIS: error= 5.84D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47922611066     IErMin=16 ErrMin= 5.84D-06
 ErrMax= 5.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-08 BMatP= 5.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.108D-06-0.514D-04-0.112D-02-0.892D-03-0.302D-03
 Coeff-Com:  0.233D-01 0.649D-01-0.869D-01-0.789D-01 0.106D+00 0.193D+00
 Coeff-Com: -0.177D+00-0.876D+00 0.554D-01 0.178D+01
 Coeff:     -0.123D-04 0.108D-06-0.514D-04-0.112D-02-0.892D-03-0.302D-03
 Coeff:      0.233D-01 0.649D-01-0.869D-01-0.789D-01 0.106D+00 0.193D+00
 Coeff:     -0.177D+00-0.876D+00 0.554D-01 0.178D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=4.84D-03 DE=-1.70D-07 OVMax= 4.12D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  1.00D+00 -6.17D-02  9.80D-01  1.09D+00  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.92D+00  3.00D+00  2.90D+00  3.00D+00
                    CP:  2.65D+00
 E= -2747.47922630115     Delta-E=       -0.000000190496 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47922630115     IErMin=17 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-08 BMatP= 3.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.946D-05 0.121D-05-0.481D-03 0.374D-03 0.145D-03-0.156D-02
 Coeff-Com:  0.864D-02 0.503D-01-0.431D-01-0.660D-01 0.265D-01 0.143D+00
 Coeff-Com:  0.249D+00-0.454D+00-0.952D+00 0.536D+00 0.150D+01
 Coeff:      0.946D-05 0.121D-05-0.481D-03 0.374D-03 0.145D-03-0.156D-02
 Coeff:      0.864D-02 0.503D-01-0.431D-01-0.660D-01 0.265D-01 0.143D+00
 Coeff:      0.249D+00-0.454D+00-0.952D+00 0.536D+00 0.150D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=2.97D-03 DE=-1.90D-07 OVMax= 4.45D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.42D-06    CP:  1.00D+00 -6.17D-02  9.80D-01  1.09D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00
 E= -2747.47922640751     Delta-E=       -0.000000106362 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47922640751     IErMin=18 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-09 BMatP= 1.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-05 0.624D-06 0.235D-04 0.257D-03-0.428D-05-0.263D-03
 Coeff-Com: -0.733D-02-0.125D-01 0.212D-01 0.166D-01-0.308D-01-0.394D-01
 Coeff-Com:  0.114D+00 0.246D+00-0.180D+00-0.615D+00 0.255D+00 0.123D+01
 Coeff:      0.361D-05 0.624D-06 0.235D-04 0.257D-03-0.428D-05-0.263D-03
 Coeff:     -0.733D-02-0.125D-01 0.212D-01 0.166D-01-0.308D-01-0.394D-01
 Coeff:      0.114D+00 0.246D+00-0.180D+00-0.615D+00 0.255D+00 0.123D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=7.14D-06 MaxDP=1.07D-03 DE=-1.06D-07 OVMax= 2.14D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  1.00D+00 -6.17D-02  9.80D-01  1.09D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.98D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.57D+00
 E= -2747.47922642465     Delta-E=       -0.000000017133 Rises=F Damp=F
 DIIS: error= 4.09D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47922642465     IErMin=19 ErrMin= 4.09D-07
 ErrMax= 4.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.93D-10 BMatP= 4.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-05-0.220D-06 0.128D-03-0.703D-04-0.161D-03-0.108D-03
 Coeff-Com: -0.340D-02-0.815D-02 0.112D-01 0.124D-01-0.115D-01-0.305D-01
 Coeff-Com: -0.181D-01 0.117D+00 0.126D+00-0.200D+00-0.193D+00 0.210D+00
 Coeff-Com:  0.987D+00
 Coeff:     -0.205D-05-0.220D-06 0.128D-03-0.703D-04-0.161D-03-0.108D-03
 Coeff:     -0.340D-02-0.815D-02 0.112D-01 0.124D-01-0.115D-01-0.305D-01
 Coeff:     -0.181D-01 0.117D+00 0.126D+00-0.200D+00-0.193D+00 0.210D+00
 Coeff:      0.987D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=3.69D-04 DE=-1.71D-08 OVMax= 3.93D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.66D-07    CP:  1.00D+00 -6.17D-02  9.80D-01  1.09D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.98D+00  2.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.98D+00  1.64D+00  1.28D+00
 E= -2747.47922642550     Delta-E=       -0.000000000849 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47922642550     IErMin=20 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-10 BMatP= 5.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-06-0.902D-07 0.301D-04-0.396D-04-0.278D-04-0.246D-04
 Coeff-Com: -0.291D-04-0.460D-03 0.449D-03 0.105D-02 0.605D-03-0.338D-02
 Coeff-Com: -0.191D-01-0.120D-02 0.506D-01 0.300D-01-0.730D-01-0.102D+00
 Coeff-Com:  0.206D+00 0.910D+00
 Coeff:     -0.963D-06-0.902D-07 0.301D-04-0.396D-04-0.278D-04-0.246D-04
 Coeff:     -0.291D-04-0.460D-03 0.449D-03 0.105D-02 0.605D-03-0.338D-02
 Coeff:     -0.191D-01-0.120D-02 0.506D-01 0.300D-01-0.730D-01-0.102D+00
 Coeff:      0.206D+00 0.910D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.82D-07 MaxDP=1.45D-04 DE=-8.49D-10 OVMax= 8.22D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47922642561     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47922642561     IErMin=20 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.36D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.469D-06-0.368D-04 0.297D-04 0.614D-04 0.436D-04 0.905D-03
 Coeff-Com:  0.218D-02-0.302D-02-0.327D-02 0.327D-02 0.793D-02 0.201D-02
 Coeff-Com: -0.339D-01-0.299D-01 0.630D-01 0.450D-01-0.740D-01-0.245D+00
 Coeff-Com:  0.145D+00 0.112D+01
 Coeff:      0.469D-06-0.368D-04 0.297D-04 0.614D-04 0.436D-04 0.905D-03
 Coeff:      0.218D-02-0.302D-02-0.327D-02 0.327D-02 0.793D-02 0.201D-02
 Coeff:     -0.339D-01-0.299D-01 0.630D-01 0.450D-01-0.740D-01-0.245D+00
 Coeff:      0.145D+00 0.112D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=4.08D-05 DE=-1.11D-10 OVMax= 7.31D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.39D-07    CP:  1.00D+00
 E= -2747.47922642587     Delta-E=       -0.000000000258 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47922642587     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.64D-11 BMatP= 7.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-04 0.247D-04 0.245D-04 0.141D-03 0.789D-04-0.131D-03
 Coeff-Com: -0.442D-03-0.348D-03-0.121D-03 0.256D-02 0.138D-01 0.209D-02
 Coeff-Com: -0.360D-01-0.238D-01 0.498D-01 0.765D-01-0.144D+00-0.673D+00
 Coeff-Com:  0.817D-01 0.165D+01
 Coeff:     -0.216D-04 0.247D-04 0.245D-04 0.141D-03 0.789D-04-0.131D-03
 Coeff:     -0.442D-03-0.348D-03-0.121D-03 0.256D-02 0.138D-01 0.209D-02
 Coeff:     -0.360D-01-0.238D-01 0.498D-01 0.765D-01-0.144D+00-0.673D+00
 Coeff:      0.817D-01 0.165D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=4.08D-05 DE=-2.58D-10 OVMax= 1.43D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  1.95D+00
 E= -2747.47922642604     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47922642604     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-11 BMatP= 4.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-05-0.270D-04-0.596D-04-0.244D-03-0.104D-03 0.655D-03
 Coeff-Com:  0.233D-03-0.139D-02-0.965D-03 0.799D-02 0.131D-01-0.925D-02
 Coeff-Com: -0.361D-01 0.931D-02 0.653D-01 0.397D-01-0.340D+00-0.614D+00
 Coeff-Com:  0.519D+00 0.135D+01
 Coeff:     -0.921D-05-0.270D-04-0.596D-04-0.244D-03-0.104D-03 0.655D-03
 Coeff:      0.233D-03-0.139D-02-0.965D-03 0.799D-02 0.131D-01-0.925D-02
 Coeff:     -0.361D-01 0.931D-02 0.653D-01 0.397D-01-0.340D+00-0.614D+00
 Coeff:      0.519D+00 0.135D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.93D-07 MaxDP=7.64D-05 DE=-1.73D-10 OVMax= 1.55D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.00D+00  2.69D+00  1.65D+00
 E= -2747.47922642610     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 7.20D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47922642610     IErMin=20 ErrMin= 7.20D-08
 ErrMax= 7.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.88D-12 BMatP= 2.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-05-0.105D-03 0.333D-04 0.767D-03-0.335D-03-0.747D-03
 Coeff-Com:  0.349D-03 0.623D-03-0.235D-02-0.478D-02 0.444D-02 0.126D-01
 Coeff-Com: -0.602D-02-0.281D-01 0.186D-01 0.218D+00-0.104D-01-0.616D+00
 Coeff-Com:  0.914D-01 0.132D+01
 Coeff:      0.205D-05-0.105D-03 0.333D-04 0.767D-03-0.335D-03-0.747D-03
 Coeff:      0.349D-03 0.623D-03-0.235D-02-0.478D-02 0.444D-02 0.126D-01
 Coeff:     -0.602D-02-0.281D-01 0.186D-01 0.218D+00-0.104D-01-0.616D+00
 Coeff:      0.914D-01 0.132D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=3.47D-05 DE=-6.18D-11 OVMax= 9.06D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  1.00D+00  2.91D+00  2.12D+00  1.62D+00
 E= -2747.47922642616     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 3.23D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47922642616     IErMin=20 ErrMin= 3.23D-08
 ErrMax= 3.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-12 BMatP= 7.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.910D-05 0.962D-04 0.228D-03-0.286D-03-0.213D-03 0.505D-03
 Coeff-Com:  0.246D-03-0.372D-02-0.525D-02 0.498D-02 0.151D-01-0.552D-02
 Coeff-Com: -0.287D-01-0.275D-02 0.194D+00 0.218D+00-0.415D+00-0.482D+00
 Coeff-Com:  0.499D+00 0.101D+01
 Coeff:     -0.910D-05 0.962D-04 0.228D-03-0.286D-03-0.213D-03 0.505D-03
 Coeff:      0.246D-03-0.372D-02-0.525D-02 0.498D-02 0.151D-01-0.552D-02
 Coeff:     -0.287D-01-0.275D-02 0.194D+00 0.218D+00-0.415D+00-0.482D+00
 Coeff:      0.499D+00 0.101D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.16D-08 MaxDP=5.14D-06 DE=-5.82D-11 OVMax= 4.76D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.21D-08    CP:  1.00D+00  3.00D+00  2.37D+00  1.81D+00  1.80D+00
 E= -2747.47922642614     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47922642616     IErMin=20 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.92D-13 BMatP= 3.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-04 0.241D-04-0.138D-03-0.367D-04 0.297D-03 0.242D-03
 Coeff-Com: -0.137D-02-0.183D-02 0.227D-02 0.483D-02-0.336D-02-0.799D-02
 Coeff-Com:  0.110D-02 0.309D-01 0.604D-01-0.166D-01-0.142D+00-0.157D+00
 Coeff-Com:  0.215D+00 0.102D+01
 Coeff:      0.482D-04 0.241D-04-0.138D-03-0.367D-04 0.297D-03 0.242D-03
 Coeff:     -0.137D-02-0.183D-02 0.227D-02 0.483D-02-0.336D-02-0.799D-02
 Coeff:      0.110D-02 0.309D-01 0.604D-01-0.166D-01-0.142D+00-0.157D+00
 Coeff:      0.215D+00 0.102D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.98D-08 MaxDP=9.71D-06 DE= 2.46D-11 OVMax= 1.64D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.16D-08    CP:  1.00D+00  3.00D+00  2.54D+00  1.85D+00  1.77D+00
                    CP:  7.70D-01
 E= -2747.47922642614     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.21D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47922642616     IErMin=20 ErrMin= 1.21D-08
 ErrMax= 1.21D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-13 BMatP= 8.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.874D-04 0.745D-04 0.584D-04-0.224D-03-0.284D-04 0.191D-02
 Coeff-Com:  0.219D-02-0.295D-02-0.662D-02 0.299D-02 0.140D-01-0.777D-03
 Coeff-Com: -0.101D+00-0.827D-01 0.230D+00 0.183D+00-0.345D+00-0.410D+00
 Coeff-Com:  0.385D+00 0.113D+01
 Coeff:     -0.874D-04 0.745D-04 0.584D-04-0.224D-03-0.284D-04 0.191D-02
 Coeff:      0.219D-02-0.295D-02-0.662D-02 0.299D-02 0.140D-01-0.777D-03
 Coeff:     -0.101D+00-0.827D-01 0.230D+00 0.183D+00-0.345D+00-0.410D+00
 Coeff:      0.385D+00 0.113D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.26D-08 MaxDP=5.98D-06 DE=-9.09D-13 OVMax= 9.63D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.90D-09    CP:  1.00D+00  3.00D+00  2.61D+00  1.86D+00  1.65D+00
                    CP:  6.60D-01  1.83D+00
 E= -2747.47922642608     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 5.96D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.47922642616     IErMin=20 ErrMin= 5.96D-09
 ErrMax= 5.96D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.46D-14 BMatP= 3.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-06-0.106D-04-0.101D-04 0.397D-04 0.306D-03 0.175D-03
 Coeff-Com: -0.612D-03-0.652D-03 0.822D-03 0.124D-02-0.233D-02-0.123D-01
 Coeff-Com: -0.825D-02 0.232D-01 0.304D-01-0.183D-01-0.770D-01-0.827D-01
 Coeff-Com:  0.132D+00 0.101D+01
 Coeff:     -0.134D-06-0.106D-04-0.101D-04 0.397D-04 0.306D-03 0.175D-03
 Coeff:     -0.612D-03-0.652D-03 0.822D-03 0.124D-02-0.233D-02-0.123D-01
 Coeff:     -0.825D-02 0.232D-01 0.304D-01-0.183D-01-0.770D-01-0.827D-01
 Coeff:      0.132D+00 0.101D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=2.46D-06 DE= 6.00D-11 OVMax= 1.81D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.65D-09    CP:  1.00D+00  3.00D+00  2.65D+00  1.85D+00  1.54D+00
                    CP:  4.36D-01  2.13D+00  1.20D+00
 E= -2747.47922642614     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 6.21D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.47922642616     IErMin=19 ErrMin= 5.96D-09
 ErrMax= 6.21D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-14 BMatP= 5.46D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.897D-05 0.263D-04-0.436D-04-0.379D-03-0.268D-03 0.540D-03
 Coeff-Com:  0.988D-03-0.392D-03-0.222D-02-0.127D-03 0.177D-01 0.158D-01
 Coeff-Com: -0.432D-01-0.343D-01 0.712D-01 0.809D-01-0.110D+00-0.249D+00
 Coeff-Com:  0.282D+00 0.970D+00
 Coeff:      0.897D-05 0.263D-04-0.436D-04-0.379D-03-0.268D-03 0.540D-03
 Coeff:      0.988D-03-0.392D-03-0.222D-02-0.127D-03 0.177D-01 0.158D-01
 Coeff:     -0.432D-01-0.343D-01 0.712D-01 0.809D-01-0.110D+00-0.249D+00
 Coeff:      0.282D+00 0.970D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.86D-09 MaxDP=1.11D-06 DE=-6.18D-11 OVMax= 1.44D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.34D-09    CP:  1.00D+00  3.00D+00  2.63D+00  1.86D+00  1.53D+00
                    CP:  4.69D-01  2.13D+00  1.47D+00  8.10D-01
 E= -2747.47922642615     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 5.39D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.47922642616     IErMin=20 ErrMin= 5.39D-09
 ErrMax= 5.39D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-14 BMatP= 2.75D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.70D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.48D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.80D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.52D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.71D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.390D-04-0.622D-04 0.219D-03 0.966D-03-0.337D-03-0.351D-02
 Coeff-Com: -0.265D-03 0.509D-02 0.604D-03-0.277D-02 0.144D-01-0.645D-02
 Coeff-Com: -0.184D+00-0.444D-02 0.118D+01
 Coeff:     -0.390D-04-0.622D-04 0.219D-03 0.966D-03-0.337D-03-0.351D-02
 Coeff:     -0.265D-03 0.509D-02 0.604D-03-0.277D-02 0.144D-01-0.645D-02
 Coeff:     -0.184D+00-0.444D-02 0.118D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.29D-09 MaxDP=3.73D-07 DE=-1.27D-11 OVMax= 1.37D-07

 SCF Done:  E(UBHandHLYP) =  -2747.47922643     A.U. after   30 cycles
            NFock= 30  Conv=0.23D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739250167833D+03 PE=-9.639917921399D+03 EE= 2.587339048507D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Jul 22 15:33:40 2021, MaxMem=  4294967296 cpu:      3911.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14450783D+03


 **** Warning!!: The largest beta MO coefficient is  0.14138281D+03

 Leave Link  801 at Thu Jul 22 15:33:40 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 15:33:41 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 15:33:41 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 15:37:56 2021, MaxMem=  4294967296 cpu:      4052.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+02 2.59D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+01 6.46D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-01 1.54D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.34D-03 5.50D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.03D-05 7.81D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.70D-07 5.40D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.12D-09 4.48D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-11 3.75D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-13 3.30D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.73D-15 5.06D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.48D-15 2.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.79 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 15:55:30 2021, MaxMem=  4294967296 cpu:     16856.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 15:55:31 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 15:55:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 15:59:02 2021, MaxMem=  4294967296 cpu:      3382.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.89163738D+00 1.50387454D+00-2.39456292D+00
 Polarizability= 1.53690201D+02 5.79924244D-01 1.17818943D+02
                -5.89148514D-01-2.50746953D-02 9.98623047D+01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000137782    0.000024394   -0.000060692
      2        6          -0.000174631   -0.000094608    0.000025250
      3        1          -0.000006095   -0.000000231   -0.000051045
      4        1           0.000003968    0.000101896   -0.000036152
      5        1           0.000047233   -0.000037094   -0.000013027
      6        6          -0.000254843    0.000221768    0.000164883
      7        8           0.001276985   -0.000639822   -0.000251353
      8        8          -0.000026449   -0.000264498    0.000068310
      9        1          -0.000009419   -0.000030871    0.000062534
     10        7          -0.000210690   -0.000571811   -0.000069291
     11        1           0.000247325   -0.000178818    0.000183140
     12        1          -0.000090081   -0.000095432    0.000017237
     13        1          -0.000012801    0.000046481   -0.000153360
     14        1          -0.000386116    0.000046243   -0.000228034
     15        6           0.001321704   -0.000106683    0.000132102
     16        1           0.000000140    0.000065416    0.000001176
     17        1           0.000202977   -0.000276860   -0.000239162
     18        6           0.000131429    0.000046322   -0.000150850
     19        1          -0.000151984    0.000619217    0.000491523
     20        8          -0.002884696    0.003371290   -0.000804748
     21        6           0.000471682   -0.001097745    0.000570241
     22        7           0.000188943   -0.002069883   -0.001724010
     23        1          -0.000002295    0.000511095    0.001040921
     24        8          -0.000188139    0.000044786    0.000446028
     25        1          -0.000225947   -0.000046776   -0.000033414
     26        1           0.000068481    0.000077525    0.000020166
     27       29           0.001607109   -0.001410318    0.000672037
     28       17          -0.001081572    0.001745018   -0.000080409
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003371290 RMS     0.000740593
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 15:59:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002036787 RMS     0.000418802
 Search for a local minimum.
 Step number  12 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41880D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.86D-03 DEPred=-1.75D-03 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 7.43D-01 DXNew= 5.0454D+00 2.2295D+00
 Trust test= 1.06D+00 RLast= 7.43D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00079   0.00124   0.00218   0.00253   0.00322
     Eigenvalues ---    0.00344   0.00398   0.00578   0.01179   0.01316
     Eigenvalues ---    0.01336   0.02166   0.02386   0.03198   0.03372
     Eigenvalues ---    0.03663   0.03794   0.03957   0.04070   0.04202
     Eigenvalues ---    0.04402   0.04541   0.04687   0.04856   0.04955
     Eigenvalues ---    0.05164   0.05277   0.05463   0.06115   0.06259
     Eigenvalues ---    0.06812   0.06932   0.09038   0.10609   0.10931
     Eigenvalues ---    0.12851   0.13121   0.13261   0.13656   0.15189
     Eigenvalues ---    0.15659   0.15709   0.15905   0.16609   0.16801
     Eigenvalues ---    0.17406   0.18151   0.18957   0.20019   0.20424
     Eigenvalues ---    0.23063   0.23671   0.25758   0.27767   0.28120
     Eigenvalues ---    0.29744   0.31324   0.32485   0.33947   0.35069
     Eigenvalues ---    0.35200   0.35558   0.35700   0.35912   0.36056
     Eigenvalues ---    0.36713   0.36776   0.38345   0.38993   0.47496
     Eigenvalues ---    0.48308   0.51891   0.52790   0.56665   0.57134
     Eigenvalues ---    0.83967   0.84721   1.08844
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-2.12671808D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.86D-03 SmlDif=  1.00D-05
 RMS Error=  0.5930596681D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    2.26516   -1.26516
 Iteration  1 RMS(Cart)=  0.16333050 RMS(Int)=  0.05493824
 Iteration  2 RMS(Cart)=  0.13111596 RMS(Int)=  0.02568070
 Iteration  3 RMS(Cart)=  0.11009082 RMS(Int)=  0.01138566
 Iteration  4 RMS(Cart)=  0.00761411 RMS(Int)=  0.01069261
 Iteration  5 RMS(Cart)=  0.00026748 RMS(Int)=  0.01069007
 Iteration  6 RMS(Cart)=  0.00006951 RMS(Int)=  0.01069004
 Iteration  7 RMS(Cart)=  0.00000450 RMS(Int)=  0.01069004
 Iteration  8 RMS(Cart)=  0.00000089 RMS(Int)=  0.01069004
 ITry= 1 IFail=0 DXMaxC= 1.26D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88054   0.00000   0.00340  -0.00116   0.00224   2.88278
    R2        2.05593  -0.00002  -0.00044  -0.00048  -0.00092   2.05501
    R3        2.05020   0.00001   0.00010   0.00002   0.00012   2.05032
    R4        2.05493   0.00002  -0.00091   0.00017  -0.00073   2.05419
    R5        2.88007  -0.00042   0.00011   0.00226   0.00237   2.88243
    R6        2.76981  -0.00039  -0.00174   0.00352   0.00177   2.77158
    R7        2.05965  -0.00005   0.00036  -0.00144  -0.00108   2.05857
    R8        2.29184   0.00026  -0.00209  -0.00684  -0.00894   2.28290
    R9        2.46681   0.00019   0.00285   0.00600   0.00885   2.47566
   R10        3.82142   0.00166   0.05707   0.14539   0.20246   4.02388
   R11        1.80866   0.00006  -0.00031  -0.00047  -0.00078   1.80789
   R12        1.90503   0.00005   0.00071  -0.00001   0.00070   1.90573
   R13        1.90910   0.00002   0.00033   0.00068   0.00100   1.91010
   R14        2.06057  -0.00010  -0.00054   0.00015  -0.00039   2.06017
   R15        2.88043   0.00022   0.00377  -0.00080   0.00297   2.88340
   R16        3.89825  -0.00015  -0.00311   0.00499  -0.00154   3.89671
   R17        2.88527  -0.00097   0.00370  -0.01059   0.00451   2.88978
   R18        2.76818   0.00038   0.00155  -0.00286   0.00133   2.76951
   R19        2.05013   0.00000  -0.00019  -0.00002  -0.00022   2.04991
   R20        2.05493  -0.00016  -0.00122   0.00022  -0.00100   2.05392
   R21        2.05387   0.00001  -0.00060   0.00031  -0.00029   2.05357
   R22        1.91536  -0.00052  -0.00139  -0.00203   0.00096   1.91632
   R23        3.03995   0.00012  -0.00162   0.00561   0.00672   3.04667
   R24        2.29962  -0.00204   0.00221  -0.00315   0.00545   2.30507
   R25        3.84555   0.00034  -0.02099  -0.01122  -0.03713   3.80841
   R26        2.46185  -0.00022   0.00165  -0.00179  -0.00014   2.46171
   R27        1.90693   0.00060   0.00136  -0.00039  -0.00345   1.90348
   R28        3.90857  -0.00039   0.00489   0.03550   0.03248   3.94106
   R29        1.81060   0.00001  -0.00070   0.00061  -0.00009   1.81050
   R30        4.17542  -0.00049  -0.00509  -0.00969  -0.01478   4.16064
    A1        1.96087  -0.00005   0.00352  -0.00241   0.00110   1.96197
    A2        1.91027  -0.00002  -0.00046   0.00202   0.00155   1.91182
    A3        1.95360   0.00002  -0.00300   0.00010  -0.00290   1.95070
    A4        1.84868   0.00007  -0.00039   0.00230   0.00190   1.85059
    A5        1.89810  -0.00001  -0.00241  -0.00243  -0.00484   1.89326
    A6        1.88810  -0.00001   0.00291   0.00064   0.00355   1.89165
    A7        2.00097  -0.00019  -0.01095   0.00553  -0.00550   1.99547
    A8        1.99148   0.00046  -0.00916  -0.00120  -0.01043   1.98105
    A9        1.91730  -0.00004  -0.00234   0.00370   0.00144   1.91874
   A10        1.87215  -0.00021   0.00287  -0.00260   0.00006   1.87221
   A11        1.81164   0.00013   0.00986   0.00378   0.01360   1.82524
   A12        1.85654  -0.00019   0.01348  -0.00996   0.00348   1.86003
   A13        2.11469   0.00044   0.00790  -0.00589   0.00200   2.11669
   A14        2.09312  -0.00040  -0.00973  -0.00411  -0.01384   2.07928
   A15        2.07490  -0.00004   0.00166   0.01014   0.01179   2.08669
   A16        2.06481   0.00103  -0.01196  -0.04412  -0.05608   2.00874
   A17        1.98379  -0.00002   0.00079   0.00019   0.00098   1.98477
   A18        1.91134  -0.00012   0.00220   0.00115   0.00335   1.91469
   A19        1.92900   0.00018  -0.00208   0.00362   0.00153   1.93053
   A20        1.87563   0.00006  -0.00037   0.00472   0.00433   1.87997
   A21        1.90797   0.00008  -0.00641   0.00522  -0.00327   1.90470
   A22        2.28718  -0.00015  -0.02799  -0.00914  -0.04094   2.24624
   A23        1.82669   0.00006   0.01202  -0.00628   0.01180   1.83848
   A24        1.87520   0.00002   0.00871  -0.00125   0.01048   1.88569
   A25        1.57832  -0.00004  -0.05028   0.00052  -0.04489   1.53343
   A26        1.99832  -0.00021  -0.00682  -0.00436  -0.01614   1.98218
   A27        1.98979  -0.00003  -0.01368   0.00531  -0.01182   1.97798
   A28        1.86301   0.00020   0.07226   0.01407   0.07924   1.94225
   A29        1.85523   0.00011   0.00965   0.00041   0.01229   1.86751
   A30        1.91061   0.00001  -0.00248  -0.00018  -0.00267   1.90794
   A31        1.95676   0.00007   0.00925  -0.00291   0.00635   1.96311
   A32        1.94853   0.00011  -0.00172  -0.00206  -0.00377   1.94476
   A33        1.85492   0.00003   0.00097   0.00115   0.00211   1.85703
   A34        1.89192  -0.00010   0.00529  -0.00090   0.00439   1.89631
   A35        1.89773  -0.00014  -0.01124   0.00511  -0.00611   1.89162
   A36        1.17899   0.00023   0.01089  -0.01175   0.00738   1.18637
   A37        2.03988   0.00059   0.00810   0.01768   0.00788   2.04777
   A38        2.11044  -0.00003   0.00838  -0.00178   0.00851   2.11895
   A39        2.09176  -0.00001  -0.00306   0.00169  -0.00208   2.08968
   A40        2.08012   0.00004  -0.00535   0.00003  -0.00642   2.07370
   A41        1.96842  -0.00017   0.02022  -0.01955   0.01920   1.98762
   A42        1.97431  -0.00024   0.01584   0.00527  -0.00012   1.97418
   A43        1.79797   0.00047   0.01178  -0.00635   0.01396   1.81194
   A44        1.92819   0.00005  -0.04600   0.00861  -0.03830   1.88988
   A45        1.99137   0.00015  -0.00008   0.00065   0.00057   1.99194
   A46        1.52221   0.00036   0.01103  -0.02239  -0.02297   1.49924
   A47        1.68552   0.00015  -0.01887   0.02652  -0.00105   1.68447
   A48        1.38022  -0.00048   0.00692  -0.01088   0.01071   1.39093
   A49        2.94981  -0.00104   0.14630  -0.01152   0.10675   3.05656
   A50        1.63466  -0.00051  -0.00192  -0.03300   0.03274   1.66740
   A51        2.90243  -0.00012   0.01795  -0.03327  -0.01226   2.89017
   A52        2.78910  -0.00118  -0.23390  -0.25051  -0.49118   2.29792
    D1       -1.10930  -0.00003  -0.03577   0.00465  -0.03106  -1.14037
    D2        3.00504   0.00003  -0.02226   0.00458  -0.01773   2.98731
    D3        0.92232  -0.00001  -0.03179   0.01550  -0.01629   0.90603
    D4        3.12538  -0.00007  -0.03713   0.00197  -0.03511   3.09027
    D5        0.95653  -0.00001  -0.02363   0.00190  -0.02178   0.93475
    D6       -1.12618  -0.00005  -0.03315   0.01281  -0.02034  -1.14653
    D7        1.03225  -0.00006  -0.03855  -0.00025  -0.03874   0.99351
    D8       -1.13659   0.00000  -0.02504  -0.00032  -0.02541  -1.16200
    D9        3.06388  -0.00004  -0.03457   0.01060  -0.02397   3.03990
   D10       -2.65720   0.00033   0.12861   0.01896   0.14756  -2.50964
   D11        0.51806   0.00038   0.13495   0.01403   0.14898   0.66704
   D12       -0.42638   0.00063   0.11041   0.01936   0.12975  -0.29663
   D13        2.74888   0.00068   0.11676   0.01444   0.13116   2.88004
   D14        1.53452   0.00039   0.13080   0.00886   0.13970   1.67422
   D15       -1.57340   0.00044   0.13715   0.00393   0.14112  -1.43229
   D16       -1.34120  -0.00010  -0.05015   0.02202  -0.02812  -1.36932
   D17        0.72190   0.00000  -0.05050   0.03069  -0.01979   0.70211
   D18        2.70566  -0.00002  -0.03099   0.01770  -0.01327   2.69238
   D19       -1.51443   0.00009  -0.03134   0.02638  -0.00494  -1.51937
   D20        0.77553   0.00000  -0.04919   0.01894  -0.03029   0.74523
   D21        2.83862   0.00011  -0.04955   0.02762  -0.02196   2.81666
   D22       -0.11726   0.00108  -0.04878  -0.00475  -0.05351  -0.17077
   D23        2.99101   0.00102  -0.05525  -0.00014  -0.05541   2.93560
   D24       -0.05302   0.00001  -0.01389   0.01426   0.00037  -0.05264
   D25        3.12148   0.00005  -0.00780   0.00975   0.00194   3.12342
   D26        2.07921   0.00127  -0.15767   0.04155  -0.09933   1.97988
   D27       -1.24304   0.00035  -0.00645   0.03038   0.00714  -1.23590
   D28       -1.17844   0.00008   0.08048  -0.03049   0.05006  -1.12838
   D29        0.87552   0.00017   0.08574  -0.03097   0.05486   0.93037
   D30        3.00984   0.00013   0.07660  -0.02793   0.04874   3.05858
   D31        1.16566  -0.00008   0.01929  -0.03860  -0.01659   1.14907
   D32       -3.06357   0.00001   0.02455  -0.03908  -0.01180  -3.07536
   D33       -0.92925  -0.00004   0.01541  -0.03604  -0.01791  -0.94716
   D34        3.06219   0.00009   0.07398  -0.02343   0.04745   3.10964
   D35       -1.16704   0.00018   0.07924  -0.02390   0.05224  -1.11480
   D36        0.96728   0.00014   0.07010  -0.02087   0.04613   1.01341
   D37        0.92037   0.00014   0.07780  -0.02480   0.05330   0.97367
   D38        2.97432   0.00023   0.08306  -0.02527   0.05810   3.03242
   D39       -1.17454   0.00019   0.07392  -0.02224   0.05198  -1.12256
   D40       -0.01928  -0.00018  -0.21549  -0.01801  -0.22697  -0.24625
   D41       -2.05149  -0.00018  -0.14059  -0.02179  -0.16650  -2.21798
   D42        2.21059   0.00002  -0.12940  -0.01953  -0.14399   2.06659
   D43        1.69021   0.00030   0.12152  -0.00019   0.12523   1.81544
   D44       -1.40645   0.00019   0.12246   0.00141   0.12525  -1.28120
   D45       -2.50437   0.00032   0.11793  -0.00042   0.11999  -2.38437
   D46        0.68216   0.00020   0.11887   0.00119   0.12001   0.80217
   D47       -0.78735   0.00030   0.09421   0.00568   0.10032  -0.68704
   D48        2.39917   0.00018   0.09515   0.00728   0.10033   2.49951
   D49       -0.29131   0.00021   0.10284   0.00377   0.10286  -0.18845
   D50        2.89522   0.00010   0.10378   0.00537   0.10287   2.99809
   D51        0.61293  -0.00024  -0.17179  -0.02230  -0.19442   0.41851
   D52       -1.59125   0.00003  -0.13900  -0.02212  -0.15782  -1.74906
   D53       -1.50415  -0.00033  -0.16114  -0.03142  -0.19013  -1.69428
   D54        2.57485  -0.00006  -0.12834  -0.03124  -0.15352   2.42133
   D55        2.56087  -0.00012  -0.15017  -0.02980  -0.17040   2.39046
   D56        0.35669   0.00015  -0.11737  -0.02962  -0.13380   0.22289
   D57        0.07451  -0.00049  -0.03505   0.02458  -0.02132   0.05319
   D58       -3.11172  -0.00038  -0.03593   0.02303  -0.02123  -3.13295
   D59        2.90132  -0.00070  -0.26277  -0.28281  -0.53746   2.36386
   D60        0.11221   0.00048  -0.02887  -0.03230  -0.04627   0.06594
   D61        0.97208  -0.00159  -0.40024  -0.28620  -0.70041   0.27167
   D62       -0.08811   0.00011  -0.02345   0.02505   0.00289  -0.08522
   D63        3.09764   0.00000  -0.02287   0.02667   0.00252   3.10016
   D64       -0.27276  -0.00019   0.08482   0.03355   0.10376  -0.16900
   D65        3.01408   0.00033  -0.08680   0.00994  -0.02405   2.99002
   D66        1.82793  -0.00012   0.09682   0.04090   0.10929   1.93722
   D67       -1.16842   0.00040  -0.07480   0.01728  -0.01852  -1.18694
   D68       -2.49819   0.00019   0.08261   0.04861   0.10914  -2.38905
   D69        0.78865   0.00071  -0.08901   0.02500  -0.01867   0.76997
         Item               Value     Threshold  Converged?
 Maximum Force            0.002037     0.000450     NO 
 RMS     Force            0.000419     0.000300     NO 
 Maximum Displacement     1.258654     0.001800     NO 
 RMS     Displacement     0.370635     0.001200     NO 
 Predicted change in Energy=-1.987814D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 15:59:02 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.731757    0.806010    2.344813
      2          6           0       -3.919724    0.827390    1.388026
      3          1           0       -2.377354   -0.202741    2.543309
      4          1           0       -3.031777    1.212543    3.304973
      5          1           0       -1.899861    1.395454    1.967794
      6          6           0       -3.599560    0.342708   -0.022355
      7          8           0       -4.116905    0.846033   -0.991081
      8          8           0       -2.776895   -0.664712   -0.179187
      9          1           0       -2.403773   -0.988030    0.640267
     10          7           0       -4.546427    2.147501    1.262991
     11          1           0       -4.694177    0.148085    1.742214
     12          1           0       -5.137119    2.320495    2.061847
     13          1           0       -3.843970    2.873828    1.236868
     14          1           0       -6.917974    5.239943   -1.828256
     15          6           0       -6.480647    4.418863   -2.396678
     16          1           0       -7.844137    4.564008   -4.045842
     17          1           0       -6.464475    5.605991   -4.231900
     18          6           0       -6.773923    4.625403   -3.879743
     19          1           0       -7.169545    2.486898   -2.608759
     20          8           0       -4.497668    3.628994   -1.294706
     21          6           0       -4.989337    4.442471   -2.059173
     22          7           0       -7.019844    3.162890   -1.867834
     23          1           0       -7.908655    3.263610   -1.404718
     24          8           0       -4.229487    5.377211   -2.555019
     25          1           0       -6.283711    3.871673   -4.490078
     26          1           0       -4.675131    5.956915   -3.174097
     27         29           0       -5.710102    2.193396   -0.566282
     28         17           0       -7.156013    0.670081    0.094327
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525504   0.000000
     3  H    1.087466   2.185121   0.000000
     4  H    1.084983   2.147436   1.735347   0.000000
     5  H    1.087032   2.176849   1.764496   1.761459   0.000000
     6  C    2.563438   1.525318   2.893775   3.485700   2.820983
     7  O    3.612260   2.387337   4.076503   4.446112   3.737925
     8  O    2.921582   2.447158   2.790168   3.965908   3.102096
     9  H    2.496324   2.480524   2.058870   3.512488   2.774393
    10  N    2.502591   1.466658   3.444957   2.708875   2.840182
    11  H    2.155709   1.089349   2.476389   2.517710   3.068390
    12  H    2.856483   2.040943   3.770255   2.684285   3.368142
    13  H    2.596234   2.053411   3.650073   2.774272   2.549392
    14  H    7.389091   6.229334   8.327702   7.594242   7.373706
    15  C    7.041918   5.812141   7.911998   7.394864   7.012361
    16  H    9.005522   7.673998   9.799210   9.403489   9.029837
    17  H    8.956905   7.803484   9.815772   9.374980   8.774994
    18  C    8.346973   7.093712   9.159497   8.790416   8.269385
    19  H    6.859827   5.411987   7.532799   7.329211   7.064393
    20  O    4.932928   3.921742   5.823082   5.398622   4.730878
    21  C    6.141303   5.108431   7.041541   6.560377   5.919935
    22  N    6.456699   5.066156   7.234526   6.816632   6.637025
    23  H    6.848288   5.444829   7.628748   7.083220   7.139289
    24  O    6.866398   6.028635   7.781980   7.288242   6.460447
    25  H    8.290380   7.029097   9.018260   8.854878   8.188645
    26  H    7.795312   6.906203   8.712628   8.196831   7.412698
    27  Cu   4.389744   2.981735   5.149586   4.808546   4.645017
    28  Cl   4.965602   3.488835   5.440120   5.254697   5.627004
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.208061   0.000000
     8  O    1.310065   2.176500   0.000000
     9  H    1.907836   2.993310   0.956692   0.000000
    10  N    2.409554   2.638020   3.622108   3.848416   0.000000
    11  H    2.085610   2.879457   2.833442   2.784061   2.061346
    12  H    3.258777   3.540514   4.416373   4.520885   1.008471
    13  H    2.837596   3.024930   3.957920   4.164619   1.010782
    14  H    6.185148   5.277622   7.398170   8.078321   4.974258
    15  C    5.527487   4.508668   6.669166   7.421484   4.721596
    16  H    7.212784   6.086637   8.244239   9.076469   6.700604
    17  H    7.323261   6.218616   8.327331   9.149231   6.770073
    18  C    6.580083   5.448646   7.593133   8.428483   6.127760
    19  H    4.902227   3.824648   5.927128   6.733787   4.688964
    20  O    3.636640   2.825250   4.758293   5.426364   2.956182
    21  C    4.784158   3.851795   5.874740   6.592607   4.061999
    22  N    4.801829   3.816226   5.958581   6.695433   4.117144
    23  H    5.386176   4.515877   6.577887   7.249974   4.434743
    24  O    5.670751   4.794804   6.652777   7.352509   5.010856
    25  H    6.294347   5.108084   7.173586   8.061704   6.252098
    26  H    6.527607   5.585543   7.511240   8.242615   5.849440
    27  Cu   2.859246   2.129346   4.113676   4.744369   2.168521
    28  Cl   3.573394   3.231911   4.586192   5.062723   3.218460
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.240028   0.000000
    13  H    2.899638   1.630644   0.000000
    14  H    6.604585   5.179529   4.943985   0.000000
    15  C    6.209785   5.107510   4.747826   1.090197   0.000000
    16  H    7.932478   7.047351   6.838499   2.496468   2.144741
    17  H    8.283280   7.222715   6.651255   2.473289   2.185767
    18  C    7.481852   6.579834   6.150801   2.146394   1.525828
    19  H    5.525256   5.096372   5.098825   2.872582   2.062049
    20  O    4.623659   3.658895   2.721482   2.955962   2.402174
    21  C    5.742770   4.637610   3.825754   2.099744   1.529207
    22  N    5.246925   4.438094   4.450720   2.079926   1.465563
    23  H    5.471978   4.537395   4.863288   2.250939   2.087534
    24  O    6.784240   5.610950   4.560040   2.788367   2.451781
    25  H    7.431903   6.829974   6.304439   3.059371   2.172677
    26  H    7.610058   6.391564   5.445445   2.712136   2.495972
    27  Cu   3.247237   2.692866   2.682683   3.511835   2.982749
    28  Cl   3.008097   3.266640   4.139025   4.963530   4.551328
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.738912   0.000000
    18  C    1.084766   1.086888   0.000000
    19  H    2.614319   3.586147   2.518952   0.000000
    20  O    4.431913   4.050179   3.585607   3.189050   0.000000
    21  C    3.480159   2.872378   2.555912   2.979869   1.219792
    22  N    2.717776   3.444704   2.499439   1.014074   2.628136
    23  H    2.944611   3.945297   3.044314   1.612228   3.432264
    24  O    3.993689   2.803470   2.965512   4.123196   2.171768
    25  H    1.763973   1.762723   1.086704   2.498332   3.668684
    26  H    3.569696   2.108043   2.583754   4.310768   2.997135
    27  Cu   4.720301   5.064745   4.245633   2.527416   2.015326
    28  Cl   5.725136   6.599824   5.619947   3.256944   4.213238
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.407675   0.000000
    23  H    3.215657   1.007277   0.000000
    24  O    1.302680   3.627883   4.396224   0.000000
    25  H    2.812564   2.814325   3.539722   3.198584   0.000000
    26  H    1.906652   3.874348   4.565115   0.958078   2.944074
    27  Cu   2.794023   2.085517   2.584950   4.035341   4.306021
    28  Cl   4.854171   3.175330   3.088689   6.143344   5.659317
                   26         27         28
    26  H    0.000000
    27  Cu   4.694245   0.000000
    28  Cl   6.692383   2.201716   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.31D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.795712    1.304765   -0.984913
      2          6           0       -2.721572    0.334852   -0.502570
      3          1           0       -4.740779    1.169173   -0.464292
      4          1           0       -4.003137    1.123866   -2.034408
      5          1           0       -3.484782    2.340066   -0.870404
      6          6           0       -2.293804    0.540977    0.946955
      7          8           0       -1.146738    0.382061    1.291042
      8          8           0       -3.198315    0.858444    1.839897
      9          1           0       -4.074140    0.979226    1.474382
     10          7           0       -1.505534    0.353866   -1.322311
     11          1           0       -3.101461   -0.685630   -0.533887
     12          1           0       -1.657313   -0.174069   -2.168043
     13          1           0       -1.270621    1.300246   -1.588505
     14          1           0        3.441904   -0.158149   -1.259610
     15          6           0        3.070533   -0.068626   -0.238532
     16          1           0        4.729109   -1.079713    0.670721
     17          1           0        5.014166    0.625208    0.481512
     18          6           0        4.250545   -0.107904    0.727998
     19          1           0        2.162500   -1.501815    0.933428
     20          8           0        1.075894    1.269678   -0.210317
     21          6           0        2.295498    1.249179   -0.204098
     22          7           0        2.099474   -1.142874   -0.012899
     23          1           0        2.224378   -1.939047   -0.617146
     24          8           0        2.942525    2.379725   -0.218070
     25          1           0        3.930382    0.061967    1.752481
     26          1           0        3.895107    2.286373   -0.175820
     27         29           0        0.120526   -0.504410   -0.172626
     28         17           0       -0.761059   -2.519734   -0.078660
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8163585      0.3323979      0.2786185
 Leave Link  202 at Thu Jul 22 15:59:02 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.3827529882 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 15:59:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.66D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.21D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 15:59:03 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 15:59:03 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999893   -0.012862   -0.006979   -0.000414 Ang=  -1.68 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04611807552    
 Leave Link  401 at Thu Jul 22 15:59:06 2021, MaxMem=  4294967296 cpu:        38.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.14863828930    
 DIIS: error= 3.98D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.14863828930     IErMin= 1 ErrMin= 3.98D-02
 ErrMax= 3.98D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D+00 BMatP= 1.86D+00
 IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.71D-02 MaxDP=9.85D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.98D-02    CP:  1.38D+00
 E= -2745.59899897156     Delta-E=        1.549639317740 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.64D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.14863828930     IErMin= 1 ErrMin= 3.98D-02
 ErrMax= 5.64D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D+01 BMatP= 1.86D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.897D+00 0.103D+00
 Coeff:      0.897D+00 0.103D+00
 Gap=     0.139 Goal=   None    Shift=    0.000
 Gap=     0.383 Goal=   None    Shift=    0.000
 RMSDP=1.28D-01 MaxDP=1.82D+01 DE= 1.55D+00 OVMax= 4.55D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.71D-02    CP:  1.24D+00  2.38D-01
 E= -2747.39824782670     Delta-E=       -1.799248855143 Rises=F Damp=F
 DIIS: error= 1.29D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.39824782670     IErMin= 3 ErrMin= 1.29D-02
 ErrMax= 1.29D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.94D-01 BMatP= 1.86D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-01 0.149D+00 0.806D+00
 Coeff:      0.455D-01 0.149D+00 0.806D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.96D-02 MaxDP=3.27D+00 DE=-1.80D+00 OVMax= 8.66D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.55D-03    CP:  1.07D+00  2.33D-01  6.62D-01
 E= -2747.47655012084     Delta-E=       -0.078302294141 Rises=F Damp=F
 DIIS: error= 1.90D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47655012084     IErMin= 4 ErrMin= 1.90D-03
 ErrMax= 1.90D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-02 BMatP= 6.94D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-01 0.993D-02 0.133D+00 0.869D+00
 Coeff:     -0.112D-01 0.993D-02 0.133D+00 0.869D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.84D-03 MaxDP=1.88D-01 DE=-7.83D-02 OVMax= 2.01D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.68D-03    CP:  1.07D+00  2.29D-01  6.68D-01  1.08D+00
 E= -2747.47957088393     Delta-E=       -0.003020763088 Rises=F Damp=F
 DIIS: error= 8.79D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47957088393     IErMin= 5 ErrMin= 8.79D-04
 ErrMax= 8.79D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.16D-03 BMatP= 1.75D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-02-0.424D-02 0.367D-01 0.375D+00 0.599D+00
 Coeff:     -0.616D-02-0.424D-02 0.367D-01 0.375D+00 0.599D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=9.42D-04 MaxDP=1.52D-01 DE=-3.02D-03 OVMax= 1.36D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.12D-04    CP:  1.08D+00  2.29D-01  6.82D-01  1.07D+00  1.05D+00
 E= -2747.48101585603     Delta-E=       -0.001444972102 Rises=F Damp=F
 DIIS: error= 5.34D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48101585603     IErMin= 6 ErrMin= 5.34D-04
 ErrMax= 5.34D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-03 BMatP= 6.16D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02-0.314D-02 0.160D-01 0.367D-01 0.222D+00 0.731D+00
 Coeff:     -0.260D-02-0.314D-02 0.160D-01 0.367D-01 0.222D+00 0.731D+00
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.00D-04 MaxDP=9.29D-02 DE=-1.44D-03 OVMax= 9.53D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.74D-04    CP:  1.08D+00  2.31D-01  6.92D-01  1.05D+00  1.11D+00
                    CP:  1.25D+00
 E= -2747.48148022891     Delta-E=       -0.000464372872 Rises=F Damp=F
 DIIS: error= 4.65D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48148022891     IErMin= 7 ErrMin= 4.65D-04
 ErrMax= 4.65D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-04 BMatP= 1.23D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-03-0.223D-03 0.514D-02-0.105D+00-0.893D-01 0.303D+00
 Coeff-Com:  0.886D+00
 Coeff:      0.309D-03-0.223D-03 0.514D-02-0.105D+00-0.893D-01 0.303D+00
 Coeff:      0.886D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.91D-04 MaxDP=1.28D-01 DE=-4.64D-04 OVMax= 1.18D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.18D-04    CP:  1.09D+00  2.32D-01  7.03D-01  1.01D+00  1.14D+00
                    CP:  1.58D+00  1.68D+00
 E= -2747.48185218118     Delta-E=       -0.000371952269 Rises=F Damp=F
 DIIS: error= 3.52D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48185218118     IErMin= 8 ErrMin= 3.52D-04
 ErrMax= 3.52D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-04 BMatP= 4.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-03 0.415D-03-0.459D-02-0.832D-02-0.486D-01-0.176D+00
 Coeff-Com:  0.663D-01 0.117D+01
 Coeff:      0.514D-03 0.415D-03-0.459D-02-0.832D-02-0.486D-01-0.176D+00
 Coeff:      0.663D-01 0.117D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=3.86D-04 MaxDP=4.97D-02 DE=-3.72D-04 OVMax= 1.34D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  1.09D+00  2.33D-01  7.02D-01  9.90D-01  1.15D+00
                    CP:  1.76D+00  2.33D+00  1.84D+00
 E= -2747.48216266316     Delta-E=       -0.000310481985 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48216266316     IErMin= 9 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.78D-05 BMatP= 1.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-03 0.378D-03-0.265D-02 0.368D-01 0.226D-01-0.172D+00
 Coeff-Com: -0.389D+00 0.253D+00 0.125D+01
 Coeff:      0.218D-03 0.378D-03-0.265D-02 0.368D-01 0.226D-01-0.172D+00
 Coeff:     -0.389D+00 0.253D+00 0.125D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.90D-04 MaxDP=6.55D-02 DE=-3.10D-04 OVMax= 1.67D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.93D-05    CP:  1.09D+00  2.33D-01  7.02D-01  9.59D-01  1.17D+00
                    CP:  1.97D+00  3.00D+00  2.93D+00  2.11D+00
 E= -2747.48246582603     Delta-E=       -0.000303162869 Rises=F Damp=F
 DIIS: error= 2.17D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48246582603     IErMin=10 ErrMin= 2.17D-04
 ErrMax= 2.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.47D-05 BMatP= 9.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.557D-03-0.347D-03 0.351D-02 0.232D-01 0.671D-01 0.132D+00
 Coeff-Com: -0.205D+00-0.129D+01 0.538D+00 0.173D+01
 Coeff:     -0.557D-03-0.347D-03 0.351D-02 0.232D-01 0.671D-01 0.132D+00
 Coeff:     -0.205D+00-0.129D+01 0.538D+00 0.173D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.28D-04 MaxDP=7.63D-02 DE=-3.03D-04 OVMax= 3.10D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.96D-04    CP:  1.09D+00  2.33D-01  6.98D-01  9.22D-01  1.23D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.48283789878     Delta-E=       -0.000372072751 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48283789878     IErMin=11 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-05 BMatP= 6.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-03-0.314D-03 0.198D-02-0.503D-02 0.226D-01 0.141D+00
 Coeff-Com:  0.157D+00-0.680D+00-0.397D+00 0.618D+00 0.114D+01
 Coeff:     -0.423D-03-0.314D-03 0.198D-02-0.503D-02 0.226D-01 0.141D+00
 Coeff:      0.157D+00-0.680D+00-0.397D+00 0.618D+00 0.114D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.22D-04 MaxDP=4.95D-02 DE=-3.72D-04 OVMax= 1.98D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.18D-04    CP:  1.09D+00  2.33D-01  6.94D-01  9.16D-01  1.30D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -2747.48296529030     Delta-E=       -0.000127391517 Rises=F Damp=F
 DIIS: error= 6.96D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48296529030     IErMin=12 ErrMin= 6.96D-05
 ErrMax= 6.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-05 BMatP= 2.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.638D-04 0.308D-04-0.166D-02-0.891D-02-0.163D-01 0.671D-02
 Coeff-Com:  0.211D+00 0.294D+00-0.485D+00-0.597D+00 0.568D+00 0.103D+01
 Coeff:     -0.638D-04 0.308D-04-0.166D-02-0.891D-02-0.163D-01 0.671D-02
 Coeff:      0.211D+00 0.294D+00-0.485D+00-0.597D+00 0.568D+00 0.103D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.42D-04 MaxDP=4.70D-02 DE=-1.27D-04 OVMax= 1.23D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.07D-05    CP:  1.09D+00  2.31D-01  6.90D-01  9.28D-01  1.37D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.91D+00
 E= -2747.48300559824     Delta-E=       -0.000040307945 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48300559824     IErMin=13 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.84D-06 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.821D-04 0.100D-03-0.173D-02-0.484D-03-0.849D-02-0.247D-01
 Coeff-Com:  0.291D-01 0.193D+00-0.421D-01-0.272D+00-0.167D+00 0.313D+00
 Coeff-Com:  0.982D+00
 Coeff:      0.821D-04 0.100D-03-0.173D-02-0.484D-03-0.849D-02-0.247D-01
 Coeff:      0.291D-01 0.193D+00-0.421D-01-0.272D+00-0.167D+00 0.313D+00
 Coeff:      0.982D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.82D-04 MaxDP=2.96D-02 DE=-4.03D-05 OVMax= 5.39D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.90D-05    CP:  1.09D+00  2.31D-01  6.88D-01  9.38D-01  1.40D+00
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  2.35D+00  1.66D+00
 E= -2747.48301303875     Delta-E=       -0.000007440509 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48301303875     IErMin=14 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.55D-07 BMatP= 3.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-04 0.280D-04-0.313D-03 0.143D-02 0.139D-02-0.344D-02
 Coeff-Com: -0.310D-01-0.397D-01 0.822D-01 0.787D-01-0.160D+00-0.130D+00
 Coeff-Com:  0.332D+00 0.869D+00
 Coeff:      0.433D-04 0.280D-04-0.313D-03 0.143D-02 0.139D-02-0.344D-02
 Coeff:     -0.310D-01-0.397D-01 0.822D-01 0.787D-01-0.160D+00-0.130D+00
 Coeff:      0.332D+00 0.869D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.16D-05 MaxDP=1.03D-02 DE=-7.44D-06 OVMax= 1.46D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.61D-06    CP:  1.09D+00  2.30D-01  6.88D-01  9.41D-01  1.42D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  2.48D+00  1.93D+00  1.38D+00
 E= -2747.48301433250     Delta-E=       -0.000001293746 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48301433250     IErMin=15 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D-07 BMatP= 8.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-05-0.820D-05 0.351D-03 0.352D-03 0.188D-02 0.394D-02
 Coeff-Com: -0.144D-01-0.493D-01 0.335D-01 0.779D-01-0.124D-01-0.112D+00
 Coeff-Com: -0.113D+00 0.225D+00 0.957D+00
 Coeff:     -0.398D-05-0.820D-05 0.351D-03 0.352D-03 0.188D-02 0.394D-02
 Coeff:     -0.144D-01-0.493D-01 0.335D-01 0.779D-01-0.124D-01-0.112D+00
 Coeff:     -0.113D+00 0.225D+00 0.957D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.29D-03 DE=-1.29D-06 OVMax= 5.65D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.73D-06    CP:  1.09D+00  2.30D-01  6.88D-01  9.43D-01  1.42D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  2.53D+00  2.05D+00  1.59D+00  1.46D+00
 E= -2747.48301498202     Delta-E=       -0.000000649524 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48301498202     IErMin=16 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-07 BMatP= 3.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04-0.758D-05 0.129D-03-0.566D-03-0.923D-03-0.758D-03
 Coeff-Com:  0.130D-01 0.314D-01-0.343D-01-0.478D-01 0.601D-01 0.571D-01
 Coeff-Com: -0.124D+00-0.363D+00-0.145D-01 0.142D+01
 Coeff:     -0.121D-04-0.758D-05 0.129D-03-0.566D-03-0.923D-03-0.758D-03
 Coeff:      0.130D-01 0.314D-01-0.343D-01-0.478D-01 0.601D-01 0.571D-01
 Coeff:     -0.124D+00-0.363D+00-0.145D-01 0.142D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.77D-05 MaxDP=3.53D-03 DE=-6.50D-07 OVMax= 8.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.36D-06    CP:  1.09D+00  2.30D-01  6.87D-01  9.43D-01  1.42D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  2.56D+00  2.10D+00  1.74D+00  1.72D+00
                    CP:  2.13D+00
 E= -2747.48301567331     Delta-E=       -0.000000691291 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48301567331     IErMin=17 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-07 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.606D-07 0.584D-05-0.511D-03-0.664D-03-0.256D-02-0.517D-02
 Coeff-Com:  0.234D-01 0.738D-01-0.596D-01-0.116D+00 0.328D-01 0.172D+00
 Coeff-Com:  0.134D+00-0.353D+00-0.129D+01 0.306D+00 0.209D+01
 Coeff:      0.606D-07 0.584D-05-0.511D-03-0.664D-03-0.256D-02-0.517D-02
 Coeff:      0.234D-01 0.738D-01-0.596D-01-0.116D+00 0.328D-01 0.172D+00
 Coeff:      0.134D+00-0.353D+00-0.129D+01 0.306D+00 0.209D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.07D-05 MaxDP=6.64D-03 DE=-6.91D-07 OVMax= 1.74D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.18D-06    CP:  1.09D+00  2.30D-01  6.86D-01  9.41D-01  1.42D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  2.59D+00  2.04D+00  1.82D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.48301660719     Delta-E=       -0.000000933882 Rises=F Damp=F
 DIIS: error= 4.91D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48301660719     IErMin=18 ErrMin= 4.91D-06
 ErrMax= 4.91D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.50D-08 BMatP= 1.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.846D-05 0.835D-05-0.207D-03-0.149D-04-0.494D-03-0.169D-02
 Coeff-Com: -0.788D-03 0.831D-02-0.134D-02-0.101D-01-0.216D-01 0.260D-01
 Coeff-Com:  0.110D+00 0.101D+00-0.372D+00-0.722D+00 0.599D+00 0.129D+01
 Coeff:      0.846D-05 0.835D-05-0.207D-03-0.149D-04-0.494D-03-0.169D-02
 Coeff:     -0.788D-03 0.831D-02-0.134D-02-0.101D-01-0.216D-01 0.260D-01
 Coeff:      0.110D+00 0.101D+00-0.372D+00-0.722D+00 0.599D+00 0.129D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.67D-05 MaxDP=5.27D-03 DE=-9.34D-07 OVMax= 1.20D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.97D-06    CP:  1.09D+00  2.30D-01  6.86D-01  9.39D-01  1.42D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  2.59D+00  1.95D+00  1.79D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00
 E= -2747.48301686733     Delta-E=       -0.000000260141 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48301686733     IErMin=19 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.65D-09 BMatP= 4.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.664D-06-0.251D-05 0.147D-03 0.318D-03 0.778D-03 0.960D-03
 Coeff-Com: -0.873D-02-0.184D-01 0.190D-01 0.325D-01-0.171D-01-0.476D-01
 Coeff-Com: -0.168D-01 0.118D+00 0.284D+00-0.217D+00-0.399D+00 0.159D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.664D-06-0.251D-05 0.147D-03 0.318D-03 0.778D-03 0.960D-03
 Coeff:     -0.873D-02-0.184D-01 0.190D-01 0.325D-01-0.171D-01-0.476D-01
 Coeff:     -0.168D-01 0.118D+00 0.284D+00-0.217D+00-0.399D+00 0.159D+00
 Coeff:      0.111D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=2.54D-03 DE=-2.60D-07 OVMax= 3.36D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  1.09D+00  2.30D-01  6.86D-01  9.38D-01  1.42D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  2.58D+00  1.93D+00  1.78D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  2.33D+00  1.42D+00
 E= -2747.48301688622     Delta-E=       -0.000000018881 Rises=F Damp=F
 DIIS: error= 7.75D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301688622     IErMin=20 ErrMin= 7.75D-07
 ErrMax= 7.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-09 BMatP= 7.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05-0.897D-06 0.357D-04 0.278D-04 0.120D-03 0.220D-03
 Coeff-Com: -0.350D-03-0.229D-02 0.116D-02 0.316D-02 0.892D-03-0.531D-02
 Coeff-Com: -0.952D-02-0.853D-03 0.382D-01 0.550D-01-0.538D-01-0.131D+00
 Coeff-Com: -0.212D-03 0.110D+01
 Coeff:     -0.101D-05-0.897D-06 0.357D-04 0.278D-04 0.120D-03 0.220D-03
 Coeff:     -0.350D-03-0.229D-02 0.116D-02 0.316D-02 0.892D-03-0.531D-02
 Coeff:     -0.952D-02-0.853D-03 0.382D-01 0.550D-01-0.538D-01-0.131D+00
 Coeff:     -0.212D-03 0.110D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.81D-06 MaxDP=5.13D-04 DE=-1.89D-08 OVMax= 6.02D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48301688816     Delta-E=       -0.000000001946 Rises=F Damp=F
 DIIS: error= 6.78D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301688816     IErMin=20 ErrMin= 6.78D-07
 ErrMax= 6.78D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.02D-10 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-06-0.158D-04-0.427D-04-0.855D-04-0.719D-04 0.134D-02
 Coeff-Com:  0.225D-02-0.286D-02-0.425D-02 0.309D-02 0.625D-02-0.528D-04
 Coeff-Com: -0.191D-01-0.359D-01 0.502D-01 0.506D-01-0.604D-01-0.185D+00
 Coeff-Com:  0.299D+00 0.895D+00
 Coeff:     -0.339D-06-0.158D-04-0.427D-04-0.855D-04-0.719D-04 0.134D-02
 Coeff:      0.225D-02-0.286D-02-0.425D-02 0.309D-02 0.625D-02-0.528D-04
 Coeff:     -0.191D-01-0.359D-01 0.502D-01 0.506D-01-0.604D-01-0.185D+00
 Coeff:      0.299D+00 0.895D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=8.15D-07 MaxDP=1.36D-04 DE=-1.95D-09 OVMax= 2.02D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.34D-07    CP:  1.00D+00
 E= -2747.48301688887     Delta-E=       -0.000000000709 Rises=F Damp=F
 DIIS: error= 6.14D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301688887     IErMin=20 ErrMin= 6.14D-07
 ErrMax= 6.14D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-10 BMatP= 5.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04-0.126D-04-0.343D-04 0.385D-05 0.190D-03 0.598D-03
 Coeff-Com: -0.560D-03-0.947D-03 0.198D-03 0.184D-02 0.185D-02-0.948D-03
 Coeff-Com: -0.803D-02-0.145D-01 0.897D-02 0.454D-01 0.103D-01-0.474D+00
 Coeff-Com:  0.216D-01 0.141D+01
 Coeff:     -0.133D-04-0.126D-04-0.343D-04 0.385D-05 0.190D-03 0.598D-03
 Coeff:     -0.560D-03-0.947D-03 0.198D-03 0.184D-02 0.185D-02-0.948D-03
 Coeff:     -0.803D-02-0.145D-01 0.897D-02 0.454D-01 0.103D-01-0.474D+00
 Coeff:      0.216D-01 0.141D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.22D-07 MaxDP=1.92D-04 DE=-7.09D-10 OVMax= 2.25D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.67D-07    CP:  1.00D+00  1.40D+00
 E= -2747.48301688978     Delta-E=       -0.000000000906 Rises=F Damp=F
 DIIS: error= 4.82D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301688978     IErMin=20 ErrMin= 4.82D-07
 ErrMax= 4.82D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-10 BMatP= 3.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-04 0.236D-04-0.472D-04-0.699D-03-0.675D-03 0.148D-02
 Coeff-Com:  0.162D-02-0.194D-02-0.264D-02 0.170D-02 0.107D-01 0.153D-01
 Coeff-Com: -0.383D-01-0.228D-01 0.579D-01 0.125D+00-0.380D+00-0.716D+00
 Coeff-Com:  0.449D+00 0.150D+01
 Coeff:      0.272D-04 0.236D-04-0.472D-04-0.699D-03-0.675D-03 0.148D-02
 Coeff:      0.162D-02-0.194D-02-0.264D-02 0.170D-02 0.107D-01 0.153D-01
 Coeff:     -0.383D-01-0.228D-01 0.579D-01 0.125D+00-0.380D+00-0.716D+00
 Coeff:      0.449D+00 0.150D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=2.52D-04 DE=-9.06D-10 OVMax= 3.01D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.59D-07    CP:  1.00D+00  1.31D+00  2.86D+00
 E= -2747.48301689067     Delta-E=       -0.000000000889 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301689067     IErMin=20 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.47D-11 BMatP= 1.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04-0.982D-04 0.134D-03 0.476D-03-0.243D-03-0.754D-03
 Coeff-Com:  0.192D-03 0.692D-03 0.680D-03-0.215D-02-0.604D-02 0.747D-02
 Coeff-Com:  0.107D-01-0.213D-01-0.258D-01 0.220D+00-0.704D-02-0.679D+00
 Coeff-Com:  0.324D-01 0.147D+01
 Coeff:     -0.144D-04-0.982D-04 0.134D-03 0.476D-03-0.243D-03-0.754D-03
 Coeff:      0.192D-03 0.692D-03 0.680D-03-0.215D-02-0.604D-02 0.747D-02
 Coeff:      0.107D-01-0.213D-01-0.258D-01 0.220D+00-0.704D-02-0.679D+00
 Coeff:      0.324D-01 0.147D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=2.29D-04 DE=-8.89D-10 OVMax= 2.33D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.57D-07    CP:  1.00D+00  1.14D+00  3.00D+00  1.88D+00
 E= -2747.48301689113     Delta-E=       -0.000000000464 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301689113     IErMin=20 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.83D-11 BMatP= 8.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-04 0.241D-03 0.362D-03-0.584D-03-0.771D-03 0.713D-03
 Coeff-Com:  0.122D-02-0.107D-03-0.447D-02-0.946D-02 0.166D-01 0.157D-01
 Coeff-Com: -0.310D-01-0.689D-01 0.256D+00 0.347D+00-0.459D+00-0.730D+00
 Coeff-Com:  0.520D+00 0.115D+01
 Coeff:     -0.226D-04 0.241D-03 0.362D-03-0.584D-03-0.771D-03 0.713D-03
 Coeff:      0.122D-02-0.107D-03-0.447D-02-0.946D-02 0.166D-01 0.157D-01
 Coeff:     -0.310D-01-0.689D-01 0.256D+00 0.347D+00-0.459D+00-0.730D+00
 Coeff:      0.520D+00 0.115D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.95D-07 MaxDP=1.53D-04 DE=-4.64D-10 OVMax= 1.60D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  1.00D+00  1.07D+00  3.00D+00  2.42D+00  1.69D+00
 E= -2747.48301689121     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 9.52D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301689121     IErMin=20 ErrMin= 9.52D-08
 ErrMax= 9.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-11 BMatP= 3.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-04 0.790D-04-0.280D-04 0.130D-04 0.697D-04-0.663D-04
 Coeff-Com: -0.667D-03-0.426D-03 0.166D-02 0.203D-02-0.327D-02 0.989D-03
 Coeff-Com:  0.378D-03-0.339D-01 0.495D-01 0.167D+00-0.963D-01-0.488D+00
 Coeff-Com:  0.113D+00 0.129D+01
 Coeff:     -0.169D-04 0.790D-04-0.280D-04 0.130D-04 0.697D-04-0.663D-04
 Coeff:     -0.667D-03-0.426D-03 0.166D-02 0.203D-02-0.327D-02 0.989D-03
 Coeff:      0.378D-03-0.339D-01 0.495D-01 0.167D+00-0.963D-01-0.488D+00
 Coeff:      0.113D+00 0.129D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=6.92D-05 DE=-7.46D-11 OVMax= 9.34D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.11D-08    CP:  1.00D+00  1.03D+00  3.00D+00  2.69D+00  2.02D+00
                    CP:  1.19D+00
 E= -2747.48301689121     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.21D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301689121     IErMin=20 ErrMin= 5.21D-08
 ErrMax= 5.21D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-12 BMatP= 1.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.339D-05 0.546D-04 0.656D-05-0.578D-04-0.207D-03
 Coeff-Com:  0.432D-03 0.224D-02-0.233D-02-0.488D-02 0.774D-02 0.174D-01
 Coeff-Com: -0.806D-01-0.802D-01 0.178D+00 0.193D+00-0.304D+00-0.356D+00
 Coeff-Com:  0.393D+00 0.104D+01
 Coeff:     -0.147D-04 0.339D-05 0.546D-04 0.656D-05-0.578D-04-0.207D-03
 Coeff:      0.432D-03 0.224D-02-0.233D-02-0.488D-02 0.774D-02 0.174D-01
 Coeff:     -0.806D-01-0.802D-01 0.178D+00 0.193D+00-0.304D+00-0.356D+00
 Coeff:      0.393D+00 0.104D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.85D-05 DE=-5.46D-12 OVMax= 4.53D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.00D+00  1.14D+00  3.00D+00  2.71D+00  2.06D+00
                    CP:  1.49D+00  1.31D+00
 E= -2747.48301689127     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 3.10D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301689127     IErMin=20 ErrMin= 3.10D-08
 ErrMax= 3.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-12 BMatP= 5.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.848D-05-0.145D-04-0.274D-04 0.114D-04 0.125D-03 0.295D-03
 Coeff-Com:  0.457D-03-0.150D-02-0.128D-02 0.302D-02 0.802D-02-0.253D-01
 Coeff-Com: -0.422D-01 0.266D-01 0.913D-01 0.172D-01-0.140D+00-0.208D+00
 Coeff-Com:  0.260D+00 0.101D+01
 Coeff:      0.848D-05-0.145D-04-0.274D-04 0.114D-04 0.125D-03 0.295D-03
 Coeff:      0.457D-03-0.150D-02-0.128D-02 0.302D-02 0.802D-02-0.253D-01
 Coeff:     -0.422D-01 0.266D-01 0.913D-01 0.172D-01-0.140D+00-0.208D+00
 Coeff:      0.260D+00 0.101D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.48D-08 MaxDP=3.78D-06 DE=-5.82D-11 OVMax= 2.06D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00  1.18D+00  3.00D+00  2.69D+00  2.06D+00
                    CP:  1.52D+00  1.53D+00  1.10D+00
 E= -2747.48301689134     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 2.53D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48301689134     IErMin=20 ErrMin= 2.53D-08
 ErrMax= 2.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-12 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-04 0.280D-04 0.562D-04 0.673D-04-0.334D-03-0.108D-02
 Coeff-Com:  0.151D-02 0.214D-02-0.403D-02-0.742D-02 0.353D-01 0.259D-01
 Coeff-Com: -0.824D-01-0.513D-01 0.141D+00 0.864D-01-0.218D+00-0.261D+00
 Coeff-Com:  0.242D+00 0.109D+01
 Coeff:     -0.354D-04 0.280D-04 0.562D-04 0.673D-04-0.334D-03-0.108D-02
 Coeff:      0.151D-02 0.214D-02-0.403D-02-0.742D-02 0.353D-01 0.259D-01
 Coeff:     -0.824D-01-0.513D-01 0.141D+00 0.864D-01-0.218D+00-0.261D+00
 Coeff:      0.242D+00 0.109D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.12D-08 MaxDP=5.66D-06 DE=-7.09D-11 OVMax= 1.19D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  9.42D-09    CP:  1.00D+00  1.20D+00  3.00D+00  2.67D+00  2.05D+00
                    CP:  1.52D+00  1.66D+00  1.27D+00  1.70D+00
 E= -2747.48301689131     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 2.16D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48301689134     IErMin=20 ErrMin= 2.16D-08
 ErrMax= 2.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.45D-13 BMatP= 1.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.886D-05-0.194D-04-0.536D-04-0.132D-03-0.346D-03 0.392D-03
 Coeff-Com:  0.101D-02-0.954D-03-0.373D-02 0.109D-01 0.218D-01-0.161D-01
 Coeff-Com: -0.460D-01-0.987D-03 0.842D-01 0.823D-01-0.204D+00-0.435D+00
 Coeff-Com:  0.217D+00 0.129D+01
 Coeff:      0.886D-05-0.194D-04-0.536D-04-0.132D-03-0.346D-03 0.392D-03
 Coeff:      0.101D-02-0.954D-03-0.373D-02 0.109D-01 0.218D-01-0.161D-01
 Coeff:     -0.460D-01-0.987D-03 0.842D-01 0.823D-01-0.204D+00-0.435D+00
 Coeff:      0.217D+00 0.129D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=3.86D-06 DE= 2.73D-11 OVMax= 1.12D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00  1.19D+00  3.00D+00  2.69D+00  2.06D+00
                    CP:  1.47D+00  1.75D+00  1.14D+00  2.43D+00  1.28D+00
 E= -2747.48301689125     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48301689134     IErMin=20 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-13 BMatP= 6.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.834D-06 0.192D-05 0.153D-03 0.359D-03-0.644D-03-0.823D-03
 Coeff-Com:  0.168D-02 0.245D-02-0.129D-01-0.927D-02 0.287D-01 0.216D-01
 Coeff-Com: -0.503D-01-0.475D-01 0.892D-01 0.161D+00-0.125D+00-0.731D+00
 Coeff-Com: -0.136D+00 0.181D+01
 Coeff:     -0.834D-06 0.192D-05 0.153D-03 0.359D-03-0.644D-03-0.823D-03
 Coeff:      0.168D-02 0.245D-02-0.129D-01-0.927D-02 0.287D-01 0.216D-01
 Coeff:     -0.503D-01-0.475D-01 0.892D-01 0.161D+00-0.125D+00-0.731D+00
 Coeff:     -0.136D+00 0.181D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=2.44D-06 DE= 6.73D-11 OVMax= 1.45D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.21D+00  3.00D+00  2.69D+00  2.06D+00
                    CP:  1.57D+00  1.76D+00  1.32D+00  2.88D+00  2.00D+00
                    CP:  1.92D+00
 E= -2747.48301689127     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.48301689134     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-13 BMatP= 3.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.821D-04 0.348D-03 0.517D-03-0.123D-02-0.131D-02 0.241D-02
 Coeff-Com:  0.504D-02-0.169D-01-0.243D-01 0.275D-01 0.503D-01-0.170D-01
 Coeff-Com: -0.993D-01-0.421D-01 0.265D+00 0.354D+00-0.520D+00-0.132D+01
 Coeff-Com:  0.885D+00 0.145D+01
 Coeff:      0.821D-04 0.348D-03 0.517D-03-0.123D-02-0.131D-02 0.241D-02
 Coeff:      0.504D-02-0.169D-01-0.243D-01 0.275D-01 0.503D-01-0.170D-01
 Coeff:     -0.993D-01-0.421D-01 0.265D+00 0.354D+00-0.520D+00-0.132D+01
 Coeff:      0.885D+00 0.145D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.17D-08 MaxDP=4.69D-06 DE=-2.18D-11 OVMax= 1.65D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.21D+00  3.00D+00  2.68D+00  2.05D+00
                    CP:  1.71D+00  1.88D+00  1.45D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  2.07D+00
 E= -2747.48301689128     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 3.19D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.48301689134     IErMin=20 ErrMin= 3.19D-09
 ErrMax= 3.19D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-14 BMatP= 2.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-04 0.162D-04 0.233D-04 0.792D-05-0.248D-03-0.229D-03
 Coeff-Com:  0.169D-02-0.399D-03-0.540D-02 0.107D-02 0.153D-01-0.130D-02
 Coeff-Com: -0.400D-01-0.821D-02 0.102D+00 0.123D+00-0.202D+00-0.322D+00
 Coeff-Com:  0.285D+00 0.105D+01
 Coeff:      0.273D-04 0.162D-04 0.233D-04 0.792D-05-0.248D-03-0.229D-03
 Coeff:      0.169D-02-0.399D-03-0.540D-02 0.107D-02 0.153D-01-0.130D-02
 Coeff:     -0.400D-01-0.821D-02 0.102D+00 0.123D+00-0.202D+00-0.322D+00
 Coeff:      0.285D+00 0.105D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=3.36D-06 DE=-1.64D-11 OVMax= 4.31D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  4.28D-09    CP:  1.00D+00  1.21D+00  3.00D+00  2.68D+00  2.04D+00
                    CP:  1.70D+00  1.94D+00  1.44D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00  2.21D+00  1.44D+00
 E= -2747.48301689133     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 1.32D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.48301689134     IErMin=20 ErrMin= 1.32D-09
 ErrMax= 1.32D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-14 BMatP= 3.30D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-03 0.751D-04 0.249D-03-0.391D-03-0.574D-03 0.448D-02
 Coeff-Com:  0.273D-02-0.109D-01-0.623D-02 0.166D-01 0.137D-01-0.228D-01
 Coeff-Com: -0.396D-01 0.145D-01 0.126D+00 0.116D+00-0.312D+00-0.117D+00
 Coeff-Com:  0.458D+00 0.756D+00
 Coeff:     -0.107D-03 0.751D-04 0.249D-03-0.391D-03-0.574D-03 0.448D-02
 Coeff:      0.273D-02-0.109D-01-0.623D-02 0.166D-01 0.137D-01-0.228D-01
 Coeff:     -0.396D-01 0.145D-01 0.126D+00 0.116D+00-0.312D+00-0.117D+00
 Coeff:      0.458D+00 0.756D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.87D-09 MaxDP=5.99D-07 DE=-4.64D-11 OVMax= 2.48D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48301689     A.U. after   34 cycles
            NFock= 34  Conv=0.59D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739238556226D+03 PE=-9.647153407175D+03 EE= 2.591049081069D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Jul 22 16:03:44 2021, MaxMem=  4294967296 cpu:      4443.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11701452D+03


 **** Warning!!: The largest beta MO coefficient is  0.12488555D+03

 Leave Link  801 at Thu Jul 22 16:03:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 16:03:44 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 16:03:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 16:08:01 2021, MaxMem=  4294967296 cpu:      4068.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+01 7.64D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-01 1.55D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-03 6.28D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.34D-05 7.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.36D-07 5.86D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.85D-09 4.11D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-11 3.49D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-13 3.33D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-15 6.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.83 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 16:25:28 2021, MaxMem=  4294967296 cpu:     16737.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 16:25:29 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 16:25:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 16:29:00 2021, MaxMem=  4294967296 cpu:      3378.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.91556473D+00 1.62032259D+00-1.51655807D+00
 Polarizability= 1.53212625D+02 9.15846718D-01 1.18669264D+02
                 2.85138017D+00-1.64293275D+00 9.96023030D+01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000089332    0.000185319    0.000013200
      2        6          -0.000051852   -0.001574804   -0.000508080
      3        1          -0.000152309    0.000021877   -0.000331307
      4        1           0.000028516    0.000099213    0.000084791
      5        1           0.000053461    0.000090543    0.000039166
      6        6          -0.001294969    0.000559146   -0.001021294
      7        8           0.004731140   -0.003212559   -0.001811265
      8        8           0.000560295   -0.000167378    0.000324240
      9        1           0.000004556   -0.000255425    0.000133029
     10        7          -0.001756310    0.000018408   -0.002008954
     11        1           0.000049085    0.000104209    0.000085254
     12        1          -0.000079940   -0.000062169    0.000284420
     13        1           0.000185553    0.000127101    0.000137202
     14        1           0.000492977   -0.000129315    0.000119566
     15        6           0.001070259    0.000188477    0.000979534
     16        1          -0.000008093   -0.000135114   -0.000069079
     17        1           0.000259797   -0.000133151    0.000184342
     18        6          -0.000088205   -0.000020294   -0.000225409
     19        1          -0.000329089    0.001161812    0.001473511
     20        8          -0.004895505    0.007014557   -0.003807109
     21        6           0.000699097   -0.002081588    0.003389972
     22        7           0.004458905   -0.006064617   -0.003511382
     23        1          -0.001644117    0.002159341    0.000757295
     24        8          -0.000663085   -0.000651665   -0.000172249
     25        1          -0.000102737   -0.000084218   -0.000073325
     26        1          -0.000007105    0.000274084   -0.000019992
     27       29           0.000688626   -0.000393644    0.004978084
     28       17          -0.002119620    0.002961850    0.000575840
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007014557 RMS     0.001815772
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 16:29:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007293328 RMS     0.001466554
 Search for a local minimum.
 Step number  13 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14666D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.79D-03 DEPred=-1.99D-03 R= 1.91D+00
 TightC=F SS=  1.41D+00  RLast= 1.29D+00 DXNew= 5.0454D+00 3.8790D+00
 Trust test= 1.91D+00 RLast= 1.29D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00571  -0.00004   0.00044   0.00211   0.00251
     Eigenvalues ---    0.00292   0.00327   0.00479   0.01225   0.01239
     Eigenvalues ---    0.01315   0.02391   0.02451   0.03266   0.03674
     Eigenvalues ---    0.03794   0.03928   0.04045   0.04276   0.04337
     Eigenvalues ---    0.04452   0.04620   0.04693   0.04728   0.04871
     Eigenvalues ---    0.05050   0.05450   0.05629   0.05776   0.06485
     Eigenvalues ---    0.06730   0.07027   0.08511   0.10622   0.11322
     Eigenvalues ---    0.12406   0.13132   0.13266   0.13868   0.15422
     Eigenvalues ---    0.15613   0.15824   0.15889   0.16649   0.16824
     Eigenvalues ---    0.18049   0.18243   0.19434   0.19678   0.20383
     Eigenvalues ---    0.23065   0.23378   0.27654   0.28056   0.29413
     Eigenvalues ---    0.31757   0.32341   0.33412   0.35205   0.35229
     Eigenvalues ---    0.35637   0.35805   0.35969   0.36107   0.36724
     Eigenvalues ---    0.36815   0.38010   0.38692   0.40095   0.47492
     Eigenvalues ---    0.48231   0.51456   0.52475   0.56681   0.57228
     Eigenvalues ---    0.83127   0.90381   1.50177
 Eigenvalue     1 is  -5.71D-03 should be greater than     0.000000 Eigenvector:
                          A52       D59       R10       A16       D61
   1                   -0.65571  -0.61209   0.34199  -0.11897  -0.08354
                          A46       A51       D65       R28       D11
   1                   -0.07908  -0.07082  -0.05515  -0.05339   0.05233
 Eigenvalue     2 is  -3.55D-05 should be greater than     0.000000 Eigenvector:
                          D61       D65       D69       A49       A50
   1                   -0.97272  -0.08344  -0.08041  -0.07866  -0.07685
                          D67       A46       R10       D59       A47
   1                   -0.07263   0.06542  -0.05690   0.05562   0.04950
 RFO step:  Lambda=-1.36364808D-02 EMin=-5.70838360D-03
 Quintic linear search produced a step of  0.51167.
 Iteration  1 RMS(Cart)=  0.15263157 RMS(Int)=  0.08255604
 Iteration  2 RMS(Cart)=  0.12603287 RMS(Int)=  0.05726476
 Iteration  3 RMS(Cart)=  0.13641704 RMS(Int)=  0.03437531
 Iteration  4 RMS(Cart)=  0.14831326 RMS(Int)=  0.01245143
 Iteration  5 RMS(Cart)=  0.07589161 RMS(Int)=  0.00376203
 Iteration  6 RMS(Cart)=  0.00230252 RMS(Int)=  0.00357689
 Iteration  7 RMS(Cart)=  0.00000395 RMS(Int)=  0.00357689
 Iteration  8 RMS(Cart)=  0.00000013 RMS(Int)=  0.00357689
 ITry= 1 IFail=0 DXMaxC= 1.86D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88278  -0.00025   0.00115  -0.00656  -0.00542   2.87737
    R2        2.05501  -0.00013  -0.00047  -0.00192  -0.00239   2.05263
    R3        2.05032   0.00010   0.00006   0.00132   0.00138   2.05170
    R4        2.05419   0.00008  -0.00038   0.00018  -0.00020   2.05399
    R5        2.88243  -0.00197   0.00121  -0.00086   0.00035   2.88279
    R6        2.77158   0.00092   0.00091   0.03002   0.03093   2.80251
    R7        2.05857  -0.00007  -0.00055  -0.00250  -0.00305   2.05552
    R8        2.28290  -0.00295  -0.00457  -0.01784  -0.02241   2.26049
    R9        2.47566   0.00062   0.00453   0.01418   0.01871   2.49437
   R10        4.02388   0.00512   0.10359   0.43746   0.54105   4.56493
   R11        1.80789   0.00020  -0.00040  -0.00049  -0.00088   1.80700
   R12        1.90573   0.00026   0.00036   0.00627   0.00663   1.91236
   R13        1.91010   0.00022   0.00051   0.00524   0.00575   1.91585
   R14        2.06017  -0.00023  -0.00020  -0.00061  -0.00081   2.05936
   R15        2.88340   0.00012   0.00152   0.00011   0.00163   2.88502
   R16        3.89671  -0.00045  -0.00079   0.01120   0.00830   3.90501
   R17        2.88978  -0.00247   0.00231  -0.01201  -0.00730   2.88248
   R18        2.76951  -0.00014   0.00068   0.00435   0.00620   2.77571
   R19        2.04991   0.00003  -0.00011   0.00014   0.00003   2.04994
   R20        2.05392  -0.00011  -0.00051  -0.00026  -0.00077   2.05315
   R21        2.05357   0.00005  -0.00015   0.00005  -0.00010   2.05347
   R22        1.91632  -0.00130   0.00049  -0.00387  -0.00155   1.91477
   R23        3.04667   0.00018   0.00344   0.00167   0.00656   3.05323
   R24        2.30507  -0.00509   0.00279  -0.01101  -0.00668   2.29839
   R25        3.80841   0.00164  -0.01900   0.07075   0.05055   3.85896
   R26        2.46171  -0.00059  -0.00007   0.00101   0.00094   2.46265
   R27        1.90348   0.00171  -0.00177   0.00631   0.00265   1.90612
   R28        3.94106  -0.00188   0.01662  -0.07511  -0.05982   3.88123
   R29        1.81050   0.00018  -0.00005   0.00000  -0.00005   1.81046
   R30        4.16064  -0.00048  -0.00756   0.03518   0.02762   4.18826
    A1        1.96197  -0.00045   0.00056  -0.01373  -0.01317   1.94879
    A2        1.91182   0.00014   0.00079   0.00926   0.01005   1.92187
    A3        1.95070   0.00010  -0.00148   0.00336   0.00183   1.95253
    A4        1.85059   0.00019   0.00097   0.00030   0.00131   1.85190
    A5        1.89326   0.00012  -0.00248   0.00024  -0.00227   1.89098
    A6        1.89165  -0.00009   0.00182   0.00078   0.00254   1.89419
    A7        1.99547   0.00072  -0.00282   0.01643   0.01333   2.00880
    A8        1.98105   0.00141  -0.00534  -0.02073  -0.02608   1.95497
    A9        1.91874  -0.00025   0.00074   0.00799   0.00827   1.92701
   A10        1.87221  -0.00184   0.00003  -0.00456  -0.00448   1.86773
   A11        1.82524   0.00020   0.00696   0.01360   0.02034   1.84559
   A12        1.86003  -0.00041   0.00178  -0.01203  -0.01024   1.84979
   A13        2.11669  -0.00542   0.00102  -0.01464  -0.01362   2.10307
   A14        2.07928   0.00206  -0.00708  -0.01158  -0.01866   2.06062
   A15        2.08669   0.00334   0.00603   0.02614   0.03217   2.11886
   A16        2.00874  -0.00729  -0.02869  -0.15132  -0.18001   1.82872
   A17        1.98477   0.00020   0.00050   0.00568   0.00618   1.99095
   A18        1.91469  -0.00024   0.00171  -0.02303  -0.02147   1.89322
   A19        1.93053  -0.00008   0.00078  -0.00995  -0.00931   1.92122
   A20        1.87997   0.00005   0.00222  -0.00592  -0.00401   1.87596
   A21        1.90470   0.00016  -0.00168   0.00420   0.00176   1.90646
   A22        2.24624  -0.00028  -0.02095   0.00177  -0.02019   2.22606
   A23        1.83848   0.00002   0.00604  -0.00028   0.00839   1.84687
   A24        1.88569   0.00025   0.00536  -0.00525   0.00065   1.88633
   A25        1.53343   0.00006  -0.02297   0.00819  -0.01266   1.52077
   A26        1.98218  -0.00034  -0.00826   0.00075  -0.00958   1.97260
   A27        1.97798  -0.00014  -0.00605  -0.00002  -0.00653   1.97145
   A28        1.94225   0.00031   0.04054  -0.01199   0.02547   1.96772
   A29        1.86751   0.00009   0.00629   0.00018   0.00671   1.87422
   A30        1.90794   0.00012  -0.00137   0.00203   0.00066   1.90861
   A31        1.96311  -0.00033   0.00325  -0.00353  -0.00028   1.96282
   A32        1.94476   0.00010  -0.00193  -0.00074  -0.00268   1.94208
   A33        1.85703   0.00018   0.00108   0.00103   0.00211   1.85914
   A34        1.89631  -0.00013   0.00225  -0.00115   0.00109   1.89740
   A35        1.89162   0.00007  -0.00312   0.00248  -0.00065   1.89098
   A36        1.18637  -0.00008   0.00378  -0.01526  -0.00885   1.17752
   A37        2.04777   0.00097   0.00403  -0.01646  -0.01810   2.02967
   A38        2.11895   0.00012   0.00435  -0.00495  -0.00152   2.11743
   A39        2.08968  -0.00050  -0.00107  -0.00046  -0.00132   2.08836
   A40        2.07370   0.00041  -0.00328   0.00676   0.00367   2.07737
   A41        1.98762  -0.00136   0.00982  -0.03506  -0.01942   1.96820
   A42        1.97418   0.00000  -0.00006   0.01151   0.00515   1.97933
   A43        1.81194   0.00076   0.00714   0.03121   0.04147   1.85341
   A44        1.88988   0.00040  -0.01960  -0.01048  -0.03173   1.85816
   A45        1.99194   0.00025   0.00029   0.00160   0.00189   1.99383
   A46        1.49924   0.00079  -0.01175  -0.08106  -0.09633   1.40291
   A47        1.68447   0.00113  -0.00054   0.05925   0.05417   1.73865
   A48        1.39093  -0.00132   0.00548  -0.00676   0.00130   1.39223
   A49        3.05656  -0.00422   0.05462  -0.04700  -0.00939   3.04717
   A50        1.66740  -0.00285   0.01675  -0.04006  -0.01086   1.65654
   A51        2.89017  -0.00053  -0.00627  -0.08783  -0.09504   2.79513
   A52        2.29792  -0.00448  -0.25133  -0.65126  -0.90493   1.39298
    D1       -1.14037  -0.00035  -0.01589  -0.00556  -0.02153  -1.16190
    D2        2.98731   0.00041  -0.00907   0.00442  -0.00467   2.98263
    D3        0.90603   0.00019  -0.00834   0.02781   0.01951   0.92554
    D4        3.09027  -0.00040  -0.01797  -0.00350  -0.02150   3.06877
    D5        0.93475   0.00036  -0.01114   0.00648  -0.00464   0.93012
    D6       -1.14653   0.00013  -0.01041   0.02987   0.01955  -1.12698
    D7        0.99351  -0.00044  -0.01982  -0.01281  -0.03270   0.96081
    D8       -1.16200   0.00032  -0.01300  -0.00284  -0.01584  -1.17784
    D9        3.03990   0.00009  -0.01227   0.02056   0.00835   3.04825
   D10       -2.50964   0.00032   0.07550   0.01046   0.08611  -2.42352
   D11        0.66704   0.00079   0.07623   0.01233   0.08865   0.75569
   D12       -0.29663   0.00123   0.06639  -0.00852   0.05786  -0.23877
   D13        2.88004   0.00170   0.06711  -0.00666   0.06040   2.94044
   D14        1.67422   0.00009   0.07148  -0.01787   0.05353   1.72776
   D15       -1.43229   0.00056   0.07220  -0.01601   0.05608  -1.37621
   D16       -1.36932   0.00013  -0.01439   0.05063   0.03615  -1.33317
   D17        0.70211  -0.00001  -0.01013   0.02284   0.01281   0.71491
   D18        2.69238  -0.00039  -0.00679   0.04768   0.04070   2.73308
   D19       -1.51937  -0.00053  -0.00253   0.01990   0.01735  -1.50202
   D20        0.74523   0.00039  -0.01550   0.03967   0.02419   0.76942
   D21        2.81666   0.00025  -0.01124   0.01189   0.00084   2.81751
   D22       -0.17077   0.00394  -0.02738   0.05918   0.03184  -0.13893
   D23        2.93560   0.00344  -0.02835   0.05656   0.02817   2.96377
   D24       -0.05264  -0.00018   0.00019   0.01144   0.01160  -0.04105
   D25        3.12342   0.00046   0.00099   0.01408   0.01511   3.13852
   D26        1.97988   0.00482  -0.05082   0.11164   0.06519   2.04507
   D27       -1.23590   0.00104   0.00365   0.04433   0.04361  -1.19229
   D28       -1.12838  -0.00005   0.02562  -0.01011   0.01568  -1.11269
   D29        0.93037   0.00005   0.02807  -0.00968   0.01857   0.94895
   D30        3.05858  -0.00003   0.02494  -0.00954   0.01558   3.07416
   D31        1.14907  -0.00029  -0.00849  -0.00368  -0.01106   1.13802
   D32       -3.07536  -0.00019  -0.00604  -0.00325  -0.00817  -3.08353
   D33       -0.94716  -0.00026  -0.00916  -0.00311  -0.01116  -0.95832
   D34        3.10964   0.00003   0.02428  -0.01303   0.00991   3.11955
   D35       -1.11480   0.00013   0.02673  -0.01259   0.01280  -1.10200
   D36        1.01341   0.00006   0.02360  -0.01246   0.00981   1.02321
   D37        0.97367   0.00029   0.02727  -0.01384   0.01347   0.98714
   D38        3.03242   0.00038   0.02973  -0.01341   0.01636   3.04878
   D39       -1.12256   0.00031   0.02660  -0.01327   0.01336  -1.10919
   D40       -0.24625   0.00047  -0.11613   0.05975  -0.05398  -0.30024
   D41       -2.21798   0.00029  -0.08519   0.04670  -0.04012  -2.25811
   D42        2.06659   0.00059  -0.07368   0.04416  -0.02775   2.03885
   D43        1.81544   0.00060   0.06408  -0.00185   0.06424   1.87968
   D44       -1.28120  -0.00008   0.06408  -0.03768   0.02723  -1.25397
   D45       -2.38437   0.00062   0.06140   0.00354   0.06647  -2.31791
   D46        0.80217  -0.00006   0.06140  -0.03230   0.02946   0.83163
   D47       -0.68704   0.00069   0.05133   0.00767   0.05941  -0.62762
   D48        2.49951   0.00001   0.05134  -0.02817   0.02241   2.52191
   D49       -0.18845   0.00026   0.05263   0.00417   0.05651  -0.13194
   D50        2.99809  -0.00042   0.05264  -0.03167   0.01950   3.01760
   D51        0.41851  -0.00001  -0.09948   0.04745  -0.05186   0.36665
   D52       -1.74906   0.00056  -0.08075   0.08089   0.00200  -1.74706
   D53       -1.69428  -0.00030  -0.09728   0.04583  -0.05038  -1.74466
   D54        2.42133   0.00027  -0.07855   0.07927   0.00349   2.42482
   D55        2.39046   0.00017  -0.08719   0.04474  -0.03859   2.35188
   D56        0.22289   0.00074  -0.06846   0.07818   0.01528   0.23817
   D57        0.05319  -0.00113  -0.01091  -0.08415  -0.09797  -0.04478
   D58       -3.13295  -0.00048  -0.01086  -0.04881  -0.06132   3.08891
   D59        2.36386  -0.00327  -0.27500  -0.55383  -0.82606   1.53780
   D60        0.06594   0.00121  -0.02368   0.09743   0.07887   0.14482
   D61        0.27167  -0.00113  -0.35838   0.05103  -0.31227  -0.04060
   D62       -0.08522   0.00045   0.00148   0.02413   0.02622  -0.05900
   D63        3.10016  -0.00020   0.00129  -0.01048  -0.00980   3.09036
   D64       -0.16900  -0.00087   0.05309  -0.09189  -0.04436  -0.21337
   D65        2.99002  -0.00021  -0.01231  -0.08622  -0.07924   2.91078
   D66        1.93722   0.00023   0.05592  -0.05587  -0.00973   1.92749
   D67       -1.18694   0.00090  -0.00948  -0.05020  -0.04461  -1.23155
   D68       -2.38905   0.00061   0.05584  -0.04606   0.00118  -2.38787
   D69        0.76997   0.00127  -0.00955  -0.04039  -0.03370   0.73628
         Item               Value     Threshold  Converged?
 Maximum Force            0.007293     0.000450     NO 
 RMS     Force            0.001467     0.000300     NO 
 Maximum Displacement     1.855798     0.001800     NO 
 RMS     Displacement     0.567562     0.001200     NO 
 Predicted change in Energy=-1.829501D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 16:29:00 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.770516    0.771145    1.885308
      2          6           0       -4.072795    0.935946    1.113728
      3          1           0       -2.419469   -0.256555    1.864390
      4          1           0       -2.923095    1.016058    2.931974
      5          1           0       -1.983480    1.409561    1.492357
      6          6           0       -3.964959    0.716243   -0.392016
      7          8           0       -4.546167    1.432921   -1.153245
      8          8           0       -3.250998   -0.307904   -0.820603
      9          1           0       -2.829147   -0.808275   -0.123440
     10          7           0       -4.671951    2.277583    1.314678
     11          1           0       -4.814239    0.221255    1.463935
     12          1           0       -5.105995    2.301316    2.228539
     13          1           0       -3.948117    2.987345    1.302733
     14          1           0       -7.134948    5.006595   -2.193817
     15          6           0       -6.388377    4.222492   -2.317936
     16          1           0       -7.097473    3.581962   -4.239442
     17          1           0       -5.926419    4.863565   -4.356148
     18          6           0       -6.177317    3.960248   -3.807050
     19          1           0       -6.654839    2.184632   -2.102758
     20          8           0       -4.760813    4.254402   -0.561604
     21          6           0       -5.131936    4.730086   -1.617668
     22          7           0       -6.848894    3.034753   -1.586700
     23          1           0       -7.843796    3.039962   -1.420647
     24          8           0       -4.442661    5.698478   -2.151888
     25          1           0       -5.389191    3.230327   -3.971001
     26          1           0       -4.770320    5.991347   -3.003199
     27         29           0       -5.953717    2.808094    0.247863
     28         17           0       -7.378322    1.269327    0.965374
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522638   0.000000
     3  H    1.086204   2.172335   0.000000
     4  H    1.085713   2.152730   1.735776   0.000000
     5  H    1.086927   2.175525   1.761941   1.763581   0.000000
     6  C    2.572142   1.525505   2.902800   3.496324   2.820959
     7  O    3.581017   2.368592   4.059962   4.415558   3.683357
     8  O    2.952485   2.442162   2.811275   3.992773   3.147392
     9  H    2.555987   2.473773   2.103259   3.559855   2.871367
    10  N    2.492073   1.483023   3.434780   2.695476   2.830708
    11  H    2.157947   1.087735   2.474589   2.522553   3.070191
    12  H    2.813129   2.043169   3.727296   2.629023   3.329758
    13  H    2.576370   2.063857   3.629754   2.755190   2.526887
    14  H    7.323016   6.073452   8.148959   7.741953   7.284515
    15  C    6.532073   5.285794   7.301092   7.060521   6.467923
    16  H    8.008484   6.693766   8.595039   8.685534   7.982842
    17  H    8.103296   6.984387   8.786889   8.771544   7.853784
    18  C    7.360680   6.147314   8.004254   8.041931   7.223433
    19  H    5.743743   4.309519   6.295715   6.374952   5.945350
    20  O    4.699122   3.780510   5.631703   5.105798   4.474981
    21  C    5.789677   4.793516   6.659489   6.274729   5.532713
    22  N    5.814803   4.405000   6.508651   6.317076   5.982817
    23  H    6.466455   5.007033   7.147154   6.874212   6.744413
    24  O    6.585866   5.786429   7.462320   7.076708   6.141897
    25  H    6.870327   5.731627   7.418179   7.657394   6.690466
    26  H    7.426118   6.556882   8.261731   7.961911   6.997804
    27  Cu   4.118636   2.791510   4.949359   4.427247   4.389470
    28  Cl   4.725075   3.325606   5.265622   4.876546   5.422333
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.196201   0.000000
     8  O    1.319964   2.195127   0.000000
     9  H    1.919989   3.005264   0.956225   0.000000
    10  N    2.418765   2.611497   3.641878   3.871256   0.000000
    11  H    2.100201   2.896485   2.818306   2.742313   2.066642
    12  H    3.268292   3.536096   4.421121   4.515019   1.011978
    13  H    2.833790   2.967445   3.981608   4.206280   1.013825
    14  H    5.630492   4.533843   6.724187   7.525895   5.081673
    15  C    4.677168   3.540050   5.710485   6.541601   4.463706
    16  H    5.729544   4.544464   6.450960   7.377957   6.199420
    17  H    6.063163   4.892137   6.811905   7.725198   6.357614
    18  C    5.203897   4.011323   5.974892   6.893333   5.597284
    19  H    3.509738   2.431696   4.409398   5.245104   3.952133
    20  O    3.630525   2.890825   4.812615   5.436361   2.726930
    21  C    4.356029   3.380845   5.436413   6.181342   3.850326
    22  N    3.888424   2.838363   4.970424   5.750509   3.705453
    23  H    4.637146   3.678103   5.715072   6.452780   4.257209
    24  O    5.305470   4.382121   6.266499   7.003989   4.875672
    25  H    4.599803   3.446898   5.197687   6.137414   5.418538
    26  H    5.940842   4.924614   6.837590   7.635183   5.696120
    27  Cu   2.956425   2.415658   4.260958   4.793634   1.749989
    28  Cl   3.714763   3.540680   4.765729   5.118294   2.909130
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.235262   0.000000
    13  H    2.903000   1.633534   0.000000
    14  H    6.454791   5.567083   5.143844   0.000000
    15  C    5.726287   5.099593   4.537588   1.089767   0.000000
    16  H    7.002572   6.887729   6.402165   2.493104   2.145992
    17  H    7.527374   7.113109   6.281466   2.481265   2.186021
    18  C    6.604645   6.350442   5.659130   2.148120   1.526689
    19  H    4.468105   4.601377   4.423581   2.863961   2.066440
    20  O    4.513529   3.423243   2.396176   2.977655   2.394720
    21  C    5.470536   4.548945   3.601016   2.102490   1.525344
    22  N    4.621901   4.258131   4.094580   2.082925   1.468845
    23  H    5.044218   4.621440   4.753513   2.228880   2.078882
    24  O    6.573600   5.582907   4.419188   2.780085   2.447840
    25  H    6.238879   6.275154   5.472478   3.059605   2.171495
    26  H    7.297341   6.410935   5.314235   2.686318   2.493300
    27  Cu   3.077171   2.213263   2.273173   3.491491   2.961887
    28  Cl   2.814523   2.797151   3.851195   4.899683   4.525627
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.739971   0.000000
    18  C    1.084782   1.086481   0.000000
    19  H    2.591114   3.575618   2.507080   0.000000
    20  O    4.408928   4.016003   3.553298   3.201006   0.000000
    21  C    3.472064   2.854522   2.545362   3.005642   1.216256
    22  N    2.719975   3.444612   2.497500   1.013251   2.626490
    23  H    2.965867   3.952092   3.052703   1.615699   3.423099
    24  O    3.985669   2.785207   2.961425   4.152500   2.171538
    25  H    1.764635   1.761937   1.086650   2.487102   3.614911
    26  H    3.570585   2.106876   2.598304   4.342037   2.996407
    27  Cu   4.694992   5.042085   4.221347   2.530948   2.042074
    28  Cl   5.702391   6.583705   5.608877   3.282476   4.253668
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.413102   0.000000
    23  H    3.201488   1.008678   0.000000
    24  O    1.303178   3.633845   4.378372   0.000000
    25  H    2.802434   2.802476   3.544804   3.208873   0.000000
    26  H    1.908204   3.881802   4.545482   0.958052   2.990465
    27  Cu   2.801711   2.053859   2.531815   4.049249   4.277357
    28  Cl   4.867773   3.148032   3.007476   6.160585   5.671857
                   26         27         28
    26  H    0.000000
    27  Cu   4.701376   0.000000
    28  Cl   6.696919   2.216331   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 6.47D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.442249    1.429551   -0.895677
      2          6           0       -2.447893    0.507330   -0.203440
      3          1           0       -4.264834    1.697503   -0.238871
      4          1           0       -3.888741    0.925378   -1.747280
      5          1           0       -2.970774    2.344739   -1.244322
      6          6           0       -1.678020    1.137299    0.953106
      7          8           0       -0.510939    0.917676    1.096580
      8          8           0       -2.346179    1.890320    1.806819
      9          1           0       -3.271221    1.998762    1.590247
     10          7           0       -1.442789   -0.036236   -1.148776
     11          1           0       -2.959996   -0.354919    0.217802
     12          1           0       -1.878856   -0.768531   -1.694385
     13          1           0       -1.144256    0.687151   -1.793315
     14          1           0        3.463457   -0.884706   -0.132781
     15          6           0        2.762807   -0.195849    0.338555
     16          1           0        3.739701   -0.202804    2.249291
     17          1           0        4.379597    1.011280    1.179698
     18          6           0        3.461210    0.521401    1.491188
     19          1           0        1.253600   -0.652666    1.674139
     20          8           0        1.185417    0.686004   -1.232706
     21          6           0        2.306257    0.752781   -0.765228
     22          7           0        1.588081   -0.964825    0.770061
     23          1           0        1.780959   -1.949999    0.868346
     24          8           0        3.131600    1.649291   -1.227131
     25          1           0        2.812180    1.266792    1.942811
     26          1           0        3.979061    1.670783   -0.780801
     27         29           0       -0.006184   -0.809202   -0.515412
     28         17           0       -1.136439   -2.492699    0.379287
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6999719      0.3822035      0.3277590
 Leave Link  202 at Thu Jul 22 16:29:00 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1606.6015753788 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 16:29:00 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.98D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 16:29:01 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 16:29:01 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.985753    0.158583   -0.008832    0.055364 Ang=  19.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5028
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03828137501    
 Leave Link  401 at Thu Jul 22 16:29:03 2021, MaxMem=  4294967296 cpu:        39.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2746.73519488150    
 DIIS: error= 8.35D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.73519488150     IErMin= 1 ErrMin= 8.35D-02
 ErrMax= 8.35D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D+01 BMatP= 1.06D+01
 IDIUse=3 WtCom= 1.65D-01 WtEn= 8.35D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.12D-01 MaxDP=1.80D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.59D-02    CP:  1.96D+00
 E= -2744.79235420427     Delta-E=        1.942840677226 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.27D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.73519488150     IErMin= 2 ErrMin= 7.27D-02
 ErrMax= 7.27D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D+01 BMatP= 1.06D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.666D+00 0.334D+00
 Coeff:      0.666D+00 0.334D+00
 Gap=     0.025 Goal=   None    Shift=    0.000
 Gap=     0.918 Goal=   None    Shift=    0.000
 RMSDP=1.92D-01 MaxDP=2.77D+01 DE= 1.94D+00 OVMax= 6.81D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.70D-02    CP:  1.83D+00  3.75D-01
 E= -2746.21021600978     Delta-E=       -1.417861805507 Rises=F Damp=F
 DIIS: error= 6.29D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2746.73519488150     IErMin= 3 ErrMin= 6.29D-02
 ErrMax= 6.29D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D+01 BMatP= 1.06D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D+00 0.365D+00 0.517D+00
 Coeff:      0.119D+00 0.365D+00 0.517D+00
 Gap=     0.383 Goal=   None    Shift=    0.000
 Gap=     0.153 Goal=   None    Shift=    0.000
 RMSDP=8.88D-02 MaxDP=1.12D+01 DE=-1.42D+00 OVMax= 2.49D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.56D-02    CP:  1.08D+00  2.56D-01  1.24D-01
 E= -2747.41729706131     Delta-E=       -1.207081051531 Rises=F Damp=F
 DIIS: error= 5.76D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.41729706131     IErMin= 4 ErrMin= 5.76D-03
 ErrMax= 5.76D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-01 BMatP= 1.06D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-02 0.470D-01-0.121D-01 0.962D+00
 Coeff:      0.278D-02 0.470D-01-0.121D-01 0.962D+00
 Gap=     0.285 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.26D-02 MaxDP=2.27D+00 DE=-1.21D+00 OVMax= 9.80D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.26D-03    CP:  1.10D+00  2.68D-01 -6.43D-03  1.24D+00
 E= -2747.44943645028     Delta-E=       -0.032139388972 Rises=F Damp=F
 DIIS: error= 2.04D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.44943645028     IErMin= 5 ErrMin= 2.04D-03
 ErrMax= 2.04D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-02 BMatP= 1.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-03 0.501D-02-0.162D-01 0.392D+00 0.620D+00
 Coeff:     -0.471D-03 0.501D-02-0.162D-01 0.392D+00 0.620D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=2.35D-03 MaxDP=3.83D-01 DE=-3.21D-02 OVMax= 4.03D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.60D-03    CP:  1.11D+00  2.62D-01 -2.48D-02  1.26D+00  1.09D+00
 E= -2747.45747231217     Delta-E=       -0.008035861892 Rises=F Damp=F
 DIIS: error= 1.24D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.45747231217     IErMin= 6 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.43D-03 BMatP= 3.43D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.443D-03-0.474D-02 0.125D-01 0.123D-01 0.203D+00 0.777D+00
 Coeff:     -0.443D-03-0.474D-02 0.125D-01 0.123D-01 0.203D+00 0.777D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.55D-03 MaxDP=1.60D-01 DE=-8.04D-03 OVMax= 2.45D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.69D-04    CP:  1.11D+00  2.47D-01 -1.71D-02  1.25D+00  1.13D+00
                    CP:  1.38D+00
 E= -2747.45961418877     Delta-E=       -0.002141876594 Rises=F Damp=F
 DIIS: error= 8.35D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.45961418877     IErMin= 7 ErrMin= 8.35D-04
 ErrMax= 8.35D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-03 BMatP= 9.43D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-05-0.442D-02 0.175D-01-0.775D-01-0.459D-01 0.286D+00
 Coeff-Com:  0.825D+00
 Coeff:      0.194D-05-0.442D-02 0.175D-01-0.775D-01-0.459D-01 0.286D+00
 Coeff:      0.825D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=9.91D-04 MaxDP=7.12D-02 DE=-2.14D-03 OVMax= 1.83D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.86D-04    CP:  1.11D+00  2.41D-01 -6.67D-03  1.24D+00  1.15D+00
                    CP:  1.53D+00  1.49D+00
 E= -2747.46050257969     Delta-E=       -0.000888390927 Rises=F Damp=F
 DIIS: error= 3.33D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.46050257969     IErMin= 8 ErrMin= 3.33D-04
 ErrMax= 3.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.18D-04 BMatP= 3.35D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-04-0.892D-03 0.385D-02-0.102D-01-0.591D-01-0.224D+00
 Coeff-Com:  0.229D+00 0.106D+01
 Coeff:      0.340D-04-0.892D-03 0.385D-02-0.102D-01-0.591D-01-0.224D+00
 Coeff:      0.229D+00 0.106D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.70D-04 MaxDP=8.48D-02 DE=-8.88D-04 OVMax= 1.98D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.69D-04    CP:  1.11D+00  2.39D-01  5.18D-04  1.23D+00  1.15D+00
                    CP:  1.52D+00  1.68D+00  1.81D+00
 E= -2747.46082190696     Delta-E=       -0.000319327266 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.46082190696     IErMin= 9 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-04 BMatP= 7.18D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04 0.434D-04 0.480D-03 0.750D-02-0.845D-02-0.106D+00
 Coeff-Com: -0.448D-01 0.387D+00 0.765D+00
 Coeff:      0.212D-04 0.434D-04 0.480D-03 0.750D-02-0.845D-02-0.106D+00
 Coeff:     -0.448D-01 0.387D+00 0.765D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.61D-04 MaxDP=5.36D-02 DE=-3.19D-04 OVMax= 5.19D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  1.11D+00  2.40D-01  4.69D-03  1.23D+00  1.14D+00
                    CP:  1.44D+00  1.68D+00  2.33D+00  1.50D+00
 E= -2747.46087923491     Delta-E=       -0.000057327949 Rises=F Damp=F
 DIIS: error= 9.79D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.46087923491     IErMin=10 ErrMin= 9.79D-05
 ErrMax= 9.79D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-05 BMatP= 1.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-04 0.736D-04-0.422D-03 0.368D-02 0.157D-01 0.386D-01
 Coeff-Com: -0.847D-01-0.202D+00 0.149D+00 0.108D+01
 Coeff:     -0.273D-04 0.736D-04-0.422D-03 0.368D-02 0.157D-01 0.386D-01
 Coeff:     -0.847D-01-0.202D+00 0.149D+00 0.108D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.49D-04 MaxDP=6.50D-02 DE=-5.73D-05 OVMax= 4.78D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.17D-05    CP:  1.10D+00  2.42D-01  7.79D-03  1.23D+00  1.13D+00
                    CP:  1.33D+00  1.62D+00  2.86D+00  2.12D+00  2.03D+00
 E= -2747.46091743395     Delta-E=       -0.000038199043 Rises=F Damp=F
 DIIS: error= 8.23D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.46091743395     IErMin=11 ErrMin= 8.23D-05
 ErrMax= 8.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-05 BMatP= 2.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-05 0.539D-04-0.198D-03-0.205D-02 0.493D-02 0.362D-01
 Coeff-Com:  0.245D-02-0.151D+00-0.206D+00 0.134D+00 0.118D+01
 Coeff:     -0.322D-05 0.539D-04-0.198D-03-0.205D-02 0.493D-02 0.362D-01
 Coeff:      0.245D-02-0.151D+00-0.206D+00 0.134D+00 0.118D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.01D-04 MaxDP=4.87D-02 DE=-3.82D-05 OVMax= 3.24D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.01D-05    CP:  1.10D+00  2.43D-01  9.44D-03  1.23D+00  1.13D+00
                    CP:  1.25D+00  1.57D+00  3.00D+00  2.57D+00  2.87D+00
                    CP:  1.83D+00
 E= -2747.46094220944     Delta-E=       -0.000024775490 Rises=F Damp=F
 DIIS: error= 6.24D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.46094220944     IErMin=12 ErrMin= 6.24D-05
 ErrMax= 6.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.29D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-05-0.328D-05 0.442D-04-0.342D-02-0.102D-01-0.174D-01
 Coeff-Com:  0.700D-01 0.103D+00-0.170D+00-0.714D+00 0.421D+00 0.132D+01
 Coeff:     -0.172D-05-0.328D-05 0.442D-04-0.342D-02-0.102D-01-0.174D-01
 Coeff:      0.700D-01 0.103D+00-0.170D+00-0.714D+00 0.421D+00 0.132D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.47D-04 MaxDP=4.41D-02 DE=-2.48D-05 OVMax= 3.99D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.23D-05    CP:  1.10D+00  2.44D-01  1.01D-02  1.23D+00  1.12D+00
                    CP:  1.18D+00  1.52D+00  3.00D+00  2.95D+00  3.00D+00
                    CP:  2.92D+00  2.29D+00
 E= -2747.46096185087     Delta-E=       -0.000019641428 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.46096185087     IErMin=13 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-06 BMatP= 7.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04 0.112D-04 0.351D-05-0.671D-03-0.854D-02-0.287D-01
 Coeff-Com:  0.366D-01 0.137D+00 0.256D-01-0.462D+00-0.505D+00 0.746D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.120D-04 0.112D-04 0.351D-05-0.671D-03-0.854D-02-0.287D-01
 Coeff:      0.366D-01 0.137D+00 0.256D-01-0.462D+00-0.505D+00 0.746D+00
 Coeff:      0.106D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=3.26D-02 DE=-1.96D-05 OVMax= 3.47D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.06D-05    CP:  1.10D+00  2.45D-01  1.01D-02  1.23D+00  1.12D+00
                    CP:  1.14D+00  1.48D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00
 E= -2747.46097068528     Delta-E=       -0.000008834408 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.46097068528     IErMin=14 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.27D-07 BMatP= 3.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-05 0.564D-05-0.349D-04 0.805D-03 0.288D-03-0.273D-02
 Coeff-Com: -0.842D-02 0.125D-01 0.597D-01 0.839D-01-0.308D+00-0.203D+00
 Coeff-Com:  0.349D+00 0.102D+01
 Coeff:      0.287D-05 0.564D-05-0.349D-04 0.805D-03 0.288D-03-0.273D-02
 Coeff:     -0.842D-02 0.125D-01 0.597D-01 0.839D-01-0.308D+00-0.203D+00
 Coeff:      0.349D+00 0.102D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.14D-05 MaxDP=1.05D-02 DE=-8.83D-06 OVMax= 1.57D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.71D-05    CP:  1.09D+00  2.45D-01  9.64D-03  1.24D+00  1.12D+00
                    CP:  1.13D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.09D+00  1.41D+00
 E= -2747.46097220197     Delta-E=       -0.000001516695 Rises=F Damp=F
 DIIS: error= 4.81D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.46097220197     IErMin=15 ErrMin= 4.81D-06
 ErrMax= 4.81D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-07 BMatP= 7.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-05-0.306D-05-0.680D-05 0.471D-03 0.209D-02 0.575D-02
 Coeff-Com: -0.121D-01-0.280D-01 0.184D-01 0.146D+00-0.133D-01-0.262D+00
 Coeff-Com: -0.995D-01 0.424D+00 0.818D+00
 Coeff:     -0.153D-05-0.306D-05-0.680D-05 0.471D-03 0.209D-02 0.575D-02
 Coeff:     -0.121D-01-0.280D-01 0.184D-01 0.146D+00-0.133D-01-0.262D+00
 Coeff:     -0.995D-01 0.424D+00 0.818D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.24D-05 MaxDP=3.46D-03 DE=-1.52D-06 OVMax= 4.37D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.65D-06    CP:  1.09D+00  2.45D-01  9.46D-03  1.24D+00  1.12D+00
                    CP:  1.13D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00  1.47D+00  1.40D+00
 E= -2747.46097235633     Delta-E=       -0.000000154357 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.46097235633     IErMin=16 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-08 BMatP= 1.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.808D-06-0.227D-05 0.871D-05 0.181D-04 0.600D-03 0.209D-02
 Coeff-Com: -0.255D-02-0.115D-01-0.543D-02 0.311D-01 0.509D-01-0.431D-01
 Coeff-Com: -0.900D-01-0.528D-01 0.254D+00 0.866D+00
 Coeff:     -0.808D-06-0.227D-05 0.871D-05 0.181D-04 0.600D-03 0.209D-02
 Coeff:     -0.255D-02-0.115D-01-0.543D-02 0.311D-01 0.509D-01-0.431D-01
 Coeff:     -0.900D-01-0.528D-01 0.254D+00 0.866D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.10D-06 MaxDP=1.11D-03 DE=-1.54D-07 OVMax= 9.38D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  1.09D+00  2.45D-01  9.41D-03  1.24D+00  1.13D+00
                    CP:  1.14D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00  1.47D+00  1.51D+00
                    CP:  1.36D+00
 E= -2747.46097237424     Delta-E=       -0.000000017911 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.46097237424     IErMin=17 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.61D-09 BMatP= 2.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-06-0.432D-06 0.248D-05-0.461D-04-0.171D-03-0.502D-03
 Coeff-Com:  0.121D-02 0.205D-02-0.306D-02-0.138D-01 0.888D-02 0.274D-01
 Coeff-Com: -0.196D-03-0.671D-01-0.742D-01 0.153D+00 0.967D+00
 Coeff:     -0.223D-06-0.432D-06 0.248D-05-0.461D-04-0.171D-03-0.502D-03
 Coeff:      0.121D-02 0.205D-02-0.306D-02-0.138D-01 0.888D-02 0.274D-01
 Coeff:     -0.196D-03-0.671D-01-0.742D-01 0.153D+00 0.967D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=3.26D-04 DE=-1.79D-08 OVMax= 4.96D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.54D-07    CP:  1.09D+00  2.45D-01  9.40D-03  1.24D+00  1.13D+00
                    CP:  1.14D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.47D+00  1.55D+00
                    CP:  1.49D+00  1.39D+00
 E= -2747.46097238022     Delta-E=       -0.000000005981 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.46097238022     IErMin=18 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-09 BMatP= 4.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-06 0.121D-05-0.321D-05-0.303D-05-0.162D-03-0.587D-03
 Coeff-Com:  0.866D-03 0.323D-02 0.105D-02-0.988D-02-0.117D-01 0.137D-01
 Coeff-Com:  0.237D-01 0.736D-02-0.765D-01-0.221D+00 0.920D-01 0.118D+01
 Coeff:      0.307D-06 0.121D-05-0.321D-05-0.303D-05-0.162D-03-0.587D-03
 Coeff:      0.866D-03 0.323D-02 0.105D-02-0.988D-02-0.117D-01 0.137D-01
 Coeff:      0.237D-01 0.736D-02-0.765D-01-0.221D+00 0.920D-01 0.118D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=2.62D-04 DE=-5.98D-09 OVMax= 5.49D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.79D-07    CP:  1.09D+00  2.45D-01  9.39D-03  1.24D+00  1.13D+00
                    CP:  1.14D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.47D+00  1.56D+00
                    CP:  1.55D+00  1.69D+00  1.76D+00
 E= -2747.46097238484     Delta-E=       -0.000000004624 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.46097238484     IErMin=19 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-09 BMatP= 2.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-07-0.444D-06-0.101D-05 0.236D-04 0.158D-03 0.501D-03
 Coeff-Com: -0.971D-03-0.218D-02 0.136D-02 0.110D-01-0.119D-02-0.205D-01
 Coeff-Com: -0.814D-02 0.396D-01 0.703D-01-0.329D-01-0.618D+00-0.310D+00
 Coeff-Com:  0.187D+01
 Coeff:      0.457D-07-0.444D-06-0.101D-05 0.236D-04 0.158D-03 0.501D-03
 Coeff:     -0.971D-03-0.218D-02 0.136D-02 0.110D-01-0.119D-02-0.205D-01
 Coeff:     -0.814D-02 0.396D-01 0.703D-01-0.329D-01-0.618D+00-0.310D+00
 Coeff:      0.187D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=4.83D-04 DE=-4.62D-09 OVMax= 8.34D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  1.09D+00  2.45D-01  9.38D-03  1.24D+00  1.13D+00
                    CP:  1.14D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.47D+00  1.58D+00
                    CP:  1.57D+00  1.98D+00  2.39D+00  3.00D+00
 E= -2747.46097238915     Delta-E=       -0.000000004302 Rises=F Damp=F
 DIIS: error= 6.76D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46097238915     IErMin=20 ErrMin= 6.76D-07
 ErrMax= 6.76D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-07-0.649D-06 0.247D-05 0.288D-05 0.739D-04 0.247D-03
 Coeff-Com: -0.481D-03-0.148D-02-0.530D-03 0.474D-02 0.479D-02-0.628D-02
 Coeff-Com: -0.101D-01-0.173D-02 0.335D-01 0.993D-01-0.577D-01-0.562D+00
 Coeff-Com:  0.310D-01 0.147D+01
 Coeff:     -0.123D-07-0.649D-06 0.247D-05 0.288D-05 0.739D-04 0.247D-03
 Coeff:     -0.481D-03-0.148D-02-0.530D-03 0.474D-02 0.479D-02-0.628D-02
 Coeff:     -0.101D-01-0.173D-02 0.335D-01 0.993D-01-0.577D-01-0.562D+00
 Coeff:      0.310D-01 0.147D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=2.36D-04 DE=-4.30D-09 OVMax= 6.24D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.46097239050     Delta-E=       -0.000000001354 Rises=F Damp=F
 DIIS: error= 2.27D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46097239050     IErMin=20 ErrMin= 2.27D-07
 ErrMax= 2.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.85D-11 BMatP= 4.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-07 0.108D-05 0.270D-06-0.183D-04-0.868D-04 0.925D-04
 Coeff-Com:  0.255D-03-0.360D-03-0.131D-02 0.879D-03 0.336D-02-0.402D-03
 Coeff-Com: -0.893D-02-0.941D-02 0.288D-01 0.133D+00-0.454D-01-0.434D+00
 Coeff-Com:  0.289D+00 0.104D+01
 Coeff:     -0.455D-07 0.108D-05 0.270D-06-0.183D-04-0.868D-04 0.925D-04
 Coeff:      0.255D-03-0.360D-03-0.131D-02 0.879D-03 0.336D-02-0.402D-03
 Coeff:     -0.893D-02-0.941D-02 0.288D-01 0.133D+00-0.454D-01-0.434D+00
 Coeff:      0.289D+00 0.104D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.64D-07 MaxDP=1.42D-04 DE=-1.35D-09 OVMax= 2.08D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.71D-07    CP:  1.00D+00
 E= -2747.46097239063     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 9.13D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46097239063     IErMin=20 ErrMin= 9.13D-08
 ErrMax= 9.13D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-11 BMatP= 8.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-07-0.169D-05-0.197D-04-0.662D-04 0.136D-03 0.384D-03
 Coeff-Com:  0.135D-04-0.125D-02-0.797D-03 0.213D-02 0.177D-02-0.194D-02
 Coeff-Com: -0.934D-02-0.129D-01 0.507D-01 0.115D+00-0.134D+00-0.264D+00
 Coeff-Com:  0.324D+00 0.930D+00
 Coeff:     -0.168D-07-0.169D-05-0.197D-04-0.662D-04 0.136D-03 0.384D-03
 Coeff:      0.135D-04-0.125D-02-0.797D-03 0.213D-02 0.177D-02-0.194D-02
 Coeff:     -0.934D-02-0.129D-01 0.507D-01 0.115D+00-0.134D+00-0.264D+00
 Coeff:      0.324D+00 0.930D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=6.96D-05 DE=-1.33D-10 OVMax= 6.72D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  1.00D+00  1.41D+00
 E= -2747.46097239068     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 5.41D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46097239068     IErMin=20 ErrMin= 5.41D-08
 ErrMax= 5.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.34D-12 BMatP= 2.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-05 0.456D-06 0.243D-04 0.474D-05-0.383D-04 0.626D-04
 Coeff-Com:  0.191D-03-0.108D-03-0.758D-03 0.106D-03 0.202D-02 0.238D-02
 Coeff-Com: -0.798D-02-0.338D-01 0.187D-01 0.119D+00-0.991D-01-0.333D+00
 Coeff-Com:  0.628D-01 0.127D+01
 Coeff:     -0.311D-05 0.456D-06 0.243D-04 0.474D-05-0.383D-04 0.626D-04
 Coeff:      0.191D-03-0.108D-03-0.758D-03 0.106D-03 0.202D-02 0.238D-02
 Coeff:     -0.798D-02-0.338D-01 0.187D-01 0.119D+00-0.991D-01-0.333D+00
 Coeff:      0.628D-01 0.127D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=2.23D-05 DE=-5.00D-11 OVMax= 3.30D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.30D-08    CP:  1.00D+00  1.59D+00  1.64D+00
 E= -2747.46097239063     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 3.03D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46097239068     IErMin=20 ErrMin= 3.03D-08
 ErrMax= 3.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-12 BMatP= 8.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.552D-05 0.214D-04-0.384D-04-0.127D-03-0.210D-04 0.328D-03
 Coeff-Com:  0.286D-03-0.581D-03-0.456D-03 0.461D-03 0.273D-02 0.383D-02
 Coeff-Com: -0.148D-01-0.333D-01 0.435D-01 0.709D-01-0.113D+00-0.273D+00
 Coeff-Com:  0.771D-01 0.124D+01
 Coeff:      0.552D-05 0.214D-04-0.384D-04-0.127D-03-0.210D-04 0.328D-03
 Coeff:      0.286D-03-0.581D-03-0.456D-03 0.461D-03 0.273D-02 0.383D-02
 Coeff:     -0.148D-01-0.333D-01 0.435D-01 0.709D-01-0.113D+00-0.273D+00
 Coeff:      0.771D-01 0.124D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.89D-08 MaxDP=5.61D-06 DE= 5.00D-11 OVMax= 1.59D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.56D-08    CP:  1.00D+00  1.58D+00  1.52D+00  9.91D-01
 E= -2747.46097239068     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 2.59D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.46097239068     IErMin=20 ErrMin= 2.59D-08
 ErrMax= 2.59D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.69D-13 BMatP= 2.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-05-0.299D-05-0.143D-04-0.280D-04-0.278D-04 0.852D-04
 Coeff-Com:  0.108D-03-0.277D-04-0.353D-03-0.151D-03 0.170D-02 0.262D-02
 Coeff-Com: -0.862D-02-0.971D-02 0.306D-01 0.254D-01-0.799D-01-0.214D+00
 Coeff-Com:  0.348D+00 0.904D+00
 Coeff:     -0.122D-05-0.299D-05-0.143D-04-0.280D-04-0.278D-04 0.852D-04
 Coeff:      0.108D-03-0.277D-04-0.353D-03-0.151D-03 0.170D-02 0.262D-02
 Coeff:     -0.862D-02-0.971D-02 0.306D-01 0.254D-01-0.799D-01-0.214D+00
 Coeff:      0.348D+00 0.904D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=5.99D-06 DE=-4.64D-11 OVMax= 6.05D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.55D+00  1.43D+00  1.01D+00  1.33D+00
 E= -2747.46097239069     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 2.14D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46097239069     IErMin=20 ErrMin= 2.14D-08
 ErrMax= 2.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.17D-13 BMatP= 7.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-05 0.876D-05 0.162D-05 0.172D-05-0.204D-04 0.221D-04
 Coeff-Com: -0.993D-05-0.597D-04-0.283D-03-0.255D-03 0.233D-02 0.537D-02
 Coeff-Com: -0.900D-02-0.134D-01 0.296D-01 0.715D-01-0.458D-01-0.337D+00
 Coeff-Com:  0.102D+00 0.120D+01
 Coeff:      0.366D-05 0.876D-05 0.162D-05 0.172D-05-0.204D-04 0.221D-04
 Coeff:     -0.993D-05-0.597D-04-0.283D-03-0.255D-03 0.233D-02 0.537D-02
 Coeff:     -0.900D-02-0.134D-01 0.296D-01 0.715D-01-0.458D-01-0.337D+00
 Coeff:      0.102D+00 0.120D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=6.43D-06 DE=-7.28D-12 OVMax= 6.00D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.52D+00  1.36D+00  1.09D+00  1.49D+00
                    CP:  1.31D+00
 E= -2747.46097239060     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46097239069     IErMin=20 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-13 BMatP= 4.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.232D-04 0.352D-04-0.630D-04-0.851D-04-0.600D-05
 Coeff-Com:  0.188D-03 0.125D-03-0.551D-03-0.791D-03 0.389D-02 0.202D-02
 Coeff-Com: -0.149D-01-0.414D-02 0.618D-01 0.945D-01-0.287D+00-0.490D+00
 Coeff-Com:  0.363D+00 0.127D+01
 Coeff:      0.121D-04 0.232D-04 0.352D-04-0.630D-04-0.851D-04-0.600D-05
 Coeff:      0.188D-03 0.125D-03-0.551D-03-0.791D-03 0.389D-02 0.202D-02
 Coeff:     -0.149D-01-0.414D-02 0.618D-01 0.945D-01-0.287D+00-0.490D+00
 Coeff:      0.363D+00 0.127D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.48D-08 MaxDP=4.45D-06 DE= 8.91D-11 OVMax= 7.27D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.52D-09    CP:  1.00D+00  1.49D+00  1.33D+00  1.09D+00  1.61D+00
                    CP:  1.78D+00  1.77D+00
 E= -2747.46097239065     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.46097239069     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-13 BMatP= 2.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-05-0.269D-04 0.318D-05 0.293D-04 0.459D-04 0.556D-05
 Coeff-Com: -0.139D-04-0.197D-03-0.621D-03-0.798D-03 0.400D-02 0.222D-02
 Coeff-Com: -0.164D-01-0.270D-01 0.415D-01 0.162D+00-0.149D+00-0.771D+00
 Coeff-Com:  0.152D+00 0.160D+01
 Coeff:     -0.444D-05-0.269D-04 0.318D-05 0.293D-04 0.459D-04 0.556D-05
 Coeff:     -0.139D-04-0.197D-03-0.621D-03-0.798D-03 0.400D-02 0.222D-02
 Coeff:     -0.164D-01-0.270D-01 0.415D-01 0.162D+00-0.149D+00-0.771D+00
 Coeff:      0.152D+00 0.160D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.17D-08 MaxDP=5.62D-06 DE=-5.28D-11 OVMax= 8.65D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.38D-09    CP:  1.00D+00  1.46D+00  1.30D+00  1.01D+00  1.68D+00
                    CP:  2.42D+00  2.57D+00  2.27D+00
 E= -2747.46097239071     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 4.49D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46097239071     IErMin=20 ErrMin= 4.49D-09
 ErrMax= 4.49D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-14 BMatP= 1.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-04-0.215D-04 0.182D-04 0.557D-04 0.827D-04-0.620D-04
 Coeff-Com: -0.691D-03-0.987D-03 0.142D-02 0.374D-02-0.284D-02-0.864D-02
 Coeff-Com: -0.110D-01 0.103D-01 0.736D-01 0.608D-01-0.236D+00-0.323D+00
 Coeff-Com:  0.309D+00 0.112D+01
 Coeff:     -0.153D-04-0.215D-04 0.182D-04 0.557D-04 0.827D-04-0.620D-04
 Coeff:     -0.691D-03-0.987D-03 0.142D-02 0.374D-02-0.284D-02-0.864D-02
 Coeff:     -0.110D-01 0.103D-01 0.736D-01 0.608D-01-0.236D+00-0.323D+00
 Coeff:      0.309D+00 0.112D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=2.79D-06 DE=-6.37D-11 OVMax= 4.18D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.98D-09    CP:  1.00D+00  1.45D+00  1.27D+00  9.95D-01  1.68D+00
                    CP:  2.55D+00  2.84D+00  3.00D+00  1.59D+00
 E= -2747.46097239071     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.35D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46097239071     IErMin=20 ErrMin= 1.35D-09
 ErrMax= 1.35D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-15 BMatP= 3.94D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-05 0.529D-05-0.464D-05-0.107D-04-0.386D-04-0.786D-04
 Coeff-Com:  0.283D-03 0.804D-03-0.892D-03-0.187D-02 0.322D-02 0.668D-02
 Coeff-Com: -0.888D-02-0.328D-01 0.524D-01 0.158D+00-0.102D+00-0.349D+00
 Coeff-Com:  0.170D+00 0.110D+01
 Coeff:      0.144D-05 0.529D-05-0.464D-05-0.107D-04-0.386D-04-0.786D-04
 Coeff:      0.283D-03 0.804D-03-0.892D-03-0.187D-02 0.322D-02 0.668D-02
 Coeff:     -0.888D-02-0.328D-01 0.524D-01 0.158D+00-0.102D+00-0.349D+00
 Coeff:      0.170D+00 0.110D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.06D-09 MaxDP=3.51D-07 DE= 3.64D-12 OVMax= 1.45D-07

 SCF Done:  E(UBHandHLYP) =  -2747.46097239     A.U. after   30 cycles
            NFock= 30  Conv=0.41D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
 <L.S>= 0.000000000000E+00
 KE= 2.739571947014D+03 PE=-9.721327634383D+03 EE= 2.627693139600D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7542,   after     0.7500
 Leave Link  502 at Thu Jul 22 16:33:24 2021, MaxMem=  4294967296 cpu:      4161.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13475727D+03


 **** Warning!!: The largest beta MO coefficient is  0.13575469D+03

 Leave Link  801 at Thu Jul 22 16:33:24 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 16:33:25 2021, MaxMem=  4294967296 cpu:         9.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 16:33:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 16:37:56 2021, MaxMem=  4294967296 cpu:      4316.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 2.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.34D+01 5.98D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-01 1.56D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-03 6.53D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.64D-05 6.62D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.00D-07 6.16D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.83D-09 5.98D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.10D-11 4.00D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-13 3.46D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.33D-15 3.90D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.39D-16 2.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 16:56:46 2021, MaxMem=  4294967296 cpu:     18062.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 16:56:47 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 16:56:47 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 17:00:35 2021, MaxMem=  4294967296 cpu:      3644.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.22573782D+00 1.50678364D+00-6.36995359D-01
 Polarizability= 1.45107737D+02 3.43717921D+00 1.16030712D+02
                 4.22276557D+00-3.77697735D+00 1.05341568D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000531241    0.000175576   -0.000116306
      2        6          -0.001332961    0.000713420   -0.000870891
      3        1           0.000179874   -0.000284393   -0.000138604
      4        1          -0.000343494   -0.000008312   -0.000370866
      5        1           0.000025822    0.000024916    0.000069842
      6        6           0.005605845   -0.008818568    0.009897046
      7        8           0.000360855    0.001607309   -0.011824482
      8        8          -0.003103436    0.004426016   -0.001328514
      9        1           0.000022354   -0.000222436    0.000688225
     10        7           0.060955480   -0.015394797    0.064306934
     11        1          -0.000161575   -0.000071246   -0.000126435
     12        1           0.007128951   -0.002911995    0.005562685
     13        1           0.003607204   -0.002153352    0.003019042
     14        1           0.000389165    0.000495269    0.000005623
     15        6          -0.001674734   -0.001025956    0.000520577
     16        1          -0.000022841   -0.000059637    0.000145378
     17        1          -0.000016663    0.000233479    0.000001812
     18        6           0.000461592   -0.000018254   -0.000377312
     19        1           0.003356197    0.000746711    0.004569712
     20        8          -0.003291584    0.009131874    0.002738559
     21        6           0.000534756   -0.002585989   -0.002978286
     22        7          -0.008752394    0.007941748    0.000089235
     23        1          -0.002115118    0.001762625   -0.003746839
     24        8           0.000145534   -0.000569795    0.000543541
     25        1          -0.000230659   -0.000121057    0.000329056
     26        1          -0.000370018    0.000026303    0.000004286
     27       29          -0.055199623    0.004707608   -0.073058409
     28       17          -0.006689772    0.002252934    0.002445390
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.073058409 RMS     0.014380025
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 17:00:35 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.393836816 RMS     0.048623480
 Search for a local minimum.
 Step number  14 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48623D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.20D-02 DEPred=-1.83D-02 R=-1.20D+00
 Trust test=-1.20D+00 RLast= 1.44D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.59851.
 Iteration  1 RMS(Cart)=  0.17402251 RMS(Int)=  0.03867399
 Iteration  2 RMS(Cart)=  0.14542930 RMS(Int)=  0.01456788
 Iteration  3 RMS(Cart)=  0.08016536 RMS(Int)=  0.00183426
 Iteration  4 RMS(Cart)=  0.00426703 RMS(Int)=  0.00020399
 Iteration  5 RMS(Cart)=  0.00000191 RMS(Int)=  0.00020398
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020398
 ITry= 1 IFail=0 DXMaxC= 1.19D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87737   0.00007   0.00324   0.00000   0.00324   2.88061
    R2        2.05263   0.00033   0.00143   0.00000   0.00143   2.05406
    R3        2.05170  -0.00031  -0.00083   0.00000  -0.00083   2.05087
    R4        2.05399   0.00001   0.00012   0.00000   0.00012   2.05411
    R5        2.88279   0.06255  -0.00021   0.00000  -0.00021   2.88258
    R6        2.80251  -0.03760  -0.01851   0.00000  -0.01851   2.78400
    R7        2.05552   0.00012   0.00183   0.00000   0.00183   2.05735
    R8        2.26049   0.10151   0.01341   0.00000   0.01341   2.27391
    R9        2.49437  -0.00472  -0.01120   0.00000  -0.01120   2.48317
   R10        4.56493   0.01597  -0.32382   0.00000  -0.32382   4.24111
   R11        1.80700   0.00063   0.00053   0.00000   0.00053   1.80753
   R12        1.91236   0.00190  -0.00397   0.00000  -0.00397   1.90839
   R13        1.91585   0.00103  -0.00344   0.00000  -0.00344   1.91241
   R14        2.05936   0.00009   0.00049   0.00000   0.00049   2.05985
   R15        2.88502  -0.00008  -0.00097   0.00000  -0.00097   2.88405
   R16        3.90501  -0.00138  -0.00497   0.00000  -0.00496   3.90004
   R17        2.88248  -0.00105   0.00437   0.00000   0.00427   2.88675
   R18        2.77571  -0.00106  -0.00371   0.00000  -0.00375   2.77196
   R19        2.04994  -0.00002  -0.00002   0.00000  -0.00002   2.04992
   R20        2.05315   0.00019   0.00046   0.00000   0.00046   2.05361
   R21        2.05347  -0.00014   0.00006   0.00000   0.00006   2.05353
   R22        1.91477  -0.00152   0.00093   0.00000   0.00090   1.91566
   R23        3.05323   0.00076  -0.00393   0.00000  -0.00400   3.04922
   R24        2.29839   0.00089   0.00400   0.00000   0.00401   2.30240
   R25        3.85896   0.00344  -0.03025   0.00000  -0.03013   3.82883
   R26        2.46265  -0.00075  -0.00056   0.00000  -0.00056   2.46209
   R27        1.90612   0.00014  -0.00158   0.00000  -0.00154   1.90459
   R28        3.88123   0.00421   0.03581   0.00000   0.03583   3.91706
   R29        1.81046   0.00013   0.00003   0.00000   0.00003   1.81049
   R30        4.18826   0.00353  -0.01653   0.00000  -0.01653   4.17173
    A1        1.94879   0.00007   0.00788   0.00000   0.00788   1.95668
    A2        1.92187  -0.00059  -0.00601   0.00000  -0.00601   1.91585
    A3        1.95253   0.00017  -0.00110   0.00000  -0.00109   1.95144
    A4        1.85190   0.00025  -0.00078   0.00000  -0.00079   1.85110
    A5        1.89098  -0.00007   0.00136   0.00000   0.00137   1.89235
    A6        1.89419   0.00018  -0.00152   0.00000  -0.00151   1.89268
    A7        2.00880  -0.04822  -0.00798   0.00000  -0.00791   2.00088
    A8        1.95497  -0.07866   0.01561   0.00000   0.01561   1.97058
    A9        1.92701   0.02193  -0.00495   0.00000  -0.00484   1.92217
   A10        1.86773   0.11577   0.00268   0.00000   0.00265   1.87039
   A11        1.84559  -0.01069  -0.01218   0.00000  -0.01212   1.83346
   A12        1.84979   0.00931   0.00613   0.00000   0.00612   1.85591
   A13        2.10307   0.29590   0.00815   0.00000   0.00815   2.11122
   A14        2.06062  -0.14329   0.01117   0.00000   0.01117   2.07179
   A15        2.11886  -0.15229  -0.01926   0.00000  -0.01926   2.09961
   A16        1.82872   0.39384   0.10774   0.00000   0.10774   1.93646
   A17        1.99095  -0.00058  -0.00370   0.00000  -0.00370   1.98725
   A18        1.89322  -0.01007   0.01285   0.00000   0.01289   1.90610
   A19        1.92122  -0.00611   0.00557   0.00000   0.00561   1.92683
   A20        1.87596   0.00154   0.00240   0.00000   0.00247   1.87843
   A21        1.90646  -0.00013  -0.00106   0.00000  -0.00104   1.90541
   A22        2.22606   0.00092   0.01208   0.00000   0.01221   2.23827
   A23        1.84687   0.00035  -0.00502   0.00000  -0.00497   1.84190
   A24        1.88633   0.00028  -0.00039   0.00000  -0.00038   1.88596
   A25        1.52077   0.00053   0.00758   0.00000   0.00747   1.52824
   A26        1.97260  -0.00026   0.00573   0.00000   0.00568   1.97828
   A27        1.97145  -0.00015   0.00391   0.00000   0.00392   1.97537
   A28        1.96772  -0.00144  -0.01524   0.00000  -0.01529   1.95243
   A29        1.87422  -0.00004  -0.00401   0.00000  -0.00403   1.87019
   A30        1.90861  -0.00013  -0.00040   0.00000  -0.00040   1.90821
   A31        1.96282  -0.00003   0.00017   0.00000   0.00017   1.96299
   A32        1.94208  -0.00038   0.00160   0.00000   0.00160   1.94369
   A33        1.85914   0.00013  -0.00126   0.00000  -0.00126   1.85788
   A34        1.89740   0.00015  -0.00065   0.00000  -0.00065   1.89675
   A35        1.89098   0.00030   0.00039   0.00000   0.00039   1.89136
   A36        1.17752  -0.00038   0.00530   0.00000   0.00539   1.18291
   A37        2.02967   0.00017   0.01083   0.00000   0.01135   2.04102
   A38        2.11743   0.00086   0.00091   0.00000   0.00110   2.11853
   A39        2.08836  -0.00032   0.00079   0.00000   0.00077   2.08913
   A40        2.07737  -0.00055  -0.00219   0.00000  -0.00223   2.07514
   A41        1.96820  -0.00072   0.01162   0.00000   0.01178   1.97998
   A42        1.97933   0.00126  -0.00308   0.00000  -0.00277   1.97656
   A43        1.85341  -0.00497  -0.02482   0.00000  -0.02491   1.82850
   A44        1.85816   0.00210   0.01899   0.00000   0.01893   1.87709
   A45        1.99383  -0.00046  -0.00113   0.00000  -0.00113   1.99270
   A46        1.40291   0.00155   0.05766   0.00000   0.05817   1.46108
   A47        1.73865  -0.00006  -0.03242   0.00000  -0.03141   1.70724
   A48        1.39223  -0.00142  -0.00078   0.00000  -0.00079   1.39143
   A49        3.04717  -0.00338   0.00562   0.00000   0.00688   3.05405
   A50        1.65654  -0.00192   0.00650   0.00000   0.00618   1.66272
   A51        2.79513   0.00013   0.05688   0.00000   0.05738   2.85252
   A52        1.39298   0.01703   0.54161   0.00000   0.54147   1.93446
    D1       -1.16190   0.02863   0.01289   0.00000   0.01291  -1.14899
    D2        2.98263  -0.02626   0.00280   0.00000   0.00280   2.98543
    D3        0.92554  -0.00233  -0.01168   0.00000  -0.01169   0.91385
    D4        3.06877   0.02865   0.01287   0.00000   0.01288   3.08165
    D5        0.93012  -0.02624   0.00278   0.00000   0.00277   0.93288
    D6       -1.12698  -0.00231  -0.01170   0.00000  -0.01172  -1.13870
    D7        0.96081   0.02872   0.01957   0.00000   0.01959   0.98040
    D8       -1.17784  -0.02618   0.00948   0.00000   0.00948  -1.16836
    D9        3.04825  -0.00225  -0.00500   0.00000  -0.00501   3.04324
   D10       -2.42352  -0.01173  -0.05154   0.00000  -0.05158  -2.47510
   D11        0.75569  -0.01750  -0.05306   0.00000  -0.05309   0.70261
   D12       -0.23877  -0.05742  -0.03463   0.00000  -0.03463  -0.27340
   D13        2.94044  -0.06319  -0.03615   0.00000  -0.03614   2.90430
   D14        1.72776  -0.00152  -0.03204   0.00000  -0.03202   1.69574
   D15       -1.37621  -0.00728  -0.03356   0.00000  -0.03353  -1.40974
   D16       -1.33317  -0.00121  -0.02164   0.00000  -0.02162  -1.35479
   D17        0.71491  -0.00869  -0.00766   0.00000  -0.00768   0.70723
   D18        2.73308   0.02927  -0.02436   0.00000  -0.02431   2.70877
   D19       -1.50202   0.02179  -0.01039   0.00000  -0.01038  -1.51240
   D20        0.76942  -0.01337  -0.01448   0.00000  -0.01448   0.75494
   D21        2.81751  -0.02086  -0.00050   0.00000  -0.00055   2.81696
   D22       -0.13893  -0.09481  -0.01905   0.00000  -0.01906  -0.15799
   D23        2.96377  -0.08820  -0.01686   0.00000  -0.01685   2.94692
   D24       -0.04105   0.00812  -0.00694   0.00000  -0.00693  -0.04798
   D25        3.13852  -0.00786  -0.00904   0.00000  -0.00905   3.12948
   D26        2.04507  -0.00220  -0.03902   0.00000  -0.03845   2.00663
   D27       -1.19229  -0.00562  -0.02610   0.00000  -0.02667  -1.21897
   D28       -1.11269  -0.00034  -0.00939   0.00000  -0.00940  -1.12209
   D29        0.94895  -0.00029  -0.01112   0.00000  -0.01113   0.93782
   D30        3.07416  -0.00020  -0.00932   0.00000  -0.00934   3.06482
   D31        1.13802   0.00085   0.00662   0.00000   0.00667   1.14469
   D32       -3.08353   0.00090   0.00489   0.00000   0.00494  -3.07859
   D33       -0.95832   0.00099   0.00668   0.00000   0.00674  -0.95159
   D34        3.11955  -0.00053  -0.00593   0.00000  -0.00599   3.11356
   D35       -1.10200  -0.00048  -0.00766   0.00000  -0.00772  -1.10972
   D36        1.02321  -0.00039  -0.00587   0.00000  -0.00593   1.01728
   D37        0.98714  -0.00016  -0.00806   0.00000  -0.00805   0.97910
   D38        3.04878  -0.00011  -0.00979   0.00000  -0.00978   3.03901
   D39       -1.10919  -0.00002  -0.00800   0.00000  -0.00798  -1.11718
   D40       -0.30024   0.00232   0.03231   0.00000   0.03218  -0.26806
   D41       -2.25811   0.00182   0.02401   0.00000   0.02408  -2.23403
   D42        2.03885   0.00205   0.01661   0.00000   0.01670   2.05555
   D43        1.87968  -0.00035  -0.03845   0.00000  -0.03855   1.84113
   D44       -1.25397   0.00073  -0.01630   0.00000  -0.01640  -1.27037
   D45       -2.31791  -0.00042  -0.03978   0.00000  -0.03986  -2.35776
   D46        0.83163   0.00065  -0.01763   0.00000  -0.01770   0.81393
   D47       -0.62762  -0.00061  -0.03556   0.00000  -0.03573  -0.66335
   D48        2.52191   0.00047  -0.01341   0.00000  -0.01358   2.50834
   D49       -0.13194  -0.00082  -0.03382   0.00000  -0.03392  -0.16586
   D50        3.01760   0.00026  -0.01167   0.00000  -0.01177   3.00583
   D51        0.36665   0.00053   0.03104   0.00000   0.03108   0.39773
   D52       -1.74706  -0.00266  -0.00120   0.00000  -0.00120  -1.74826
   D53       -1.74466   0.00059   0.03015   0.00000   0.03016  -1.71449
   D54        2.42482  -0.00260  -0.00209   0.00000  -0.00212   2.42270
   D55        2.35188   0.00105   0.02309   0.00000   0.02317   2.37505
   D56        0.23817  -0.00214  -0.00915   0.00000  -0.00911   0.22906
   D57       -0.04478   0.00350   0.05864   0.00000   0.05824   0.01346
   D58        3.08891   0.00243   0.03670   0.00000   0.03627   3.12519
   D59        1.53780   0.01325   0.49441   0.00000   0.49447   2.03228
   D60        0.14482  -0.00378  -0.04721   0.00000  -0.04700   0.09782
   D61       -0.04060  -0.00283   0.18690   0.00000   0.18681   0.14621
   D62       -0.05900  -0.00033  -0.01569   0.00000  -0.01571  -0.07470
   D63        3.09036   0.00072   0.00587   0.00000   0.00588   3.09624
   D64       -0.21337   0.00303   0.02655   0.00000   0.02642  -0.18695
   D65        2.91078   0.00250   0.04743   0.00000   0.04811   2.95889
   D66        1.92749   0.00103   0.00582   0.00000   0.00551   1.93301
   D67       -1.23155   0.00050   0.02670   0.00000   0.02721  -1.20434
   D68       -2.38787   0.00159  -0.00071   0.00000  -0.00095  -2.38882
   D69        0.73628   0.00105   0.02017   0.00000   0.02074   0.75702
         Item               Value     Threshold  Converged?
 Maximum Force            0.393837     0.000450     NO 
 RMS     Force            0.048623     0.000300     NO 
 Maximum Displacement     1.190147     0.001800     NO 
 RMS     Displacement     0.364157     0.001200     NO 
 Predicted change in Energy=-2.016754D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 17:00:35 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.713619    0.757661    2.202083
      2          6           0       -3.951453    0.841148    1.316391
      3          1           0       -2.358769   -0.263632    2.313988
      4          1           0       -2.953968    1.103302    3.202378
      5          1           0       -1.898636    1.364071    1.815279
      6          6           0       -3.717474    0.457775   -0.141382
      7          8           0       -4.264906    1.051736   -1.033267
      8          8           0       -2.935503   -0.564182   -0.407514
      9          1           0       -2.540208   -0.961123    0.367779
     10          7           0       -4.570298    2.178091    1.320430
     11          1           0       -4.713739    0.149793    1.671660
     12          1           0       -5.099323    2.296825    2.172422
     13          1           0       -3.857933    2.896593    1.299401
     14          1           0       -7.047385    5.216674   -2.001488
     15          6           0       -6.475374    4.378732   -2.400000
     16          1           0       -7.604723    4.211760   -4.216249
     17          1           0       -6.286479    5.337930   -4.355066
     18          6           0       -6.574546    4.383333   -3.922941
     19          1           0       -7.003720    2.384584   -2.459600
     20          8           0       -4.599867    3.885806   -0.987206
     21          6           0       -5.050415    4.574632   -1.885524
     22          7           0       -6.989492    3.146973   -1.791617
     23          1           0       -7.933731    3.232435   -1.449715
     24          8           0       -4.305990    5.517521   -2.389794
     25          1           0       -5.953749    3.607232   -4.362438
     26          1           0       -4.711751    5.990972   -3.117183
     27         29           0       -5.818291    2.456610   -0.226921
     28         17           0       -7.268609    0.939659    0.457816
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524353   0.000000
     3  H    1.086959   2.179995   0.000000
     4  H    1.085276   2.149569   1.735513   0.000000
     5  H    1.086990   2.176326   1.763476   1.762319   0.000000
     6  C    2.567000   1.525393   2.897473   3.490040   2.821005
     7  O    3.600064   2.379810   4.070340   4.434175   3.716316
     8  O    2.933683   2.445190   2.798129   3.976451   3.119946
     9  H    2.519715   2.477833   2.075365   3.531005   2.813076
    10  N    2.498438   1.473228   3.440934   2.703594   2.836421
    11  H    2.156695   1.088701   2.475760   2.519737   3.069186
    12  H    2.839276   2.041908   3.753214   2.662302   3.352906
    13  H    2.588305   2.057642   3.641964   2.766653   2.540395
    14  H    7.505620   6.303835   8.404772   7.794620   7.477960
    15  C    6.960038   5.718063   7.792282   7.383453   6.913993
    16  H    8.777738   7.437575   9.497008   9.291289   8.777705
    17  H    8.760160   7.605184   9.554093   9.281846   8.550900
    18  C    8.097418   6.846773   8.846827   8.639292   7.994202
    19  H    6.540882   5.094766   7.167688   7.078147   6.736314
    20  O    4.849205   3.872589   5.756582   5.291873   4.637858
    21  C    6.061222   5.039730   6.949075   6.506302   5.825578
    22  N    6.319933   4.919983   7.066245   6.738103   6.488857
    23  H    6.834450   5.406306   7.580775   7.139553   7.111495
    24  O    6.802738   5.977455   7.703178   7.251598   6.381939
    25  H    7.855663   6.626425   8.513644   8.514387   7.722688
    26  H    7.724938   6.837786   8.611284   8.180218   7.324686
    27  Cu   4.292491   2.911463   5.081754   4.668606   4.552793
    28  Cl   4.880935   3.427883   5.385147   5.116202   5.555128
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.203300   0.000000
     8  O    1.314039   2.184048   0.000000
     9  H    1.912713   2.998185   0.956504   0.000000
    10  N    2.413233   2.627134   3.630207   3.857911   0.000000
    11  H    2.091535   2.886449   2.827516   2.767396   2.063476
    12  H    3.262714   3.538777   4.418545   4.518853   1.009879
    13  H    2.836093   3.001744   3.967543   4.181662   1.012004
    14  H    6.098805   5.101603   7.270943   8.005826   5.138491
    15  C    5.299177   4.221734   6.397897   7.187503   4.723742
    16  H    6.768135   5.592093   7.688803   8.568626   6.633126
    17  H    6.940521   5.787277   7.851569   8.718824   6.718714
    18  C    6.154109   4.978373   7.076635   7.952948   6.031007
    19  H    4.459388   3.363334   5.427399   6.253860   4.500312
    20  O    3.639428   2.854168   4.786287   5.437914   2.870949
    21  C    4.665541   3.708660   5.750197   6.482522   4.031384
    22  N    4.545456   3.519728   5.667737   6.429275   4.059073
    23  H    5.214144   4.288258   6.362607   7.069605   4.483083
    24  O    5.568010   4.667450   6.541771   7.259134   4.998741
    25  H    5.721653   4.523951   6.492451   7.409257   6.020911
    26  H    6.360837   5.379445   7.312141   8.074168   5.852391
    27  Cu   2.901050   2.244298   4.179505   4.772881   2.007326
    28  Cl   3.633429   3.355313   4.667562   5.096946   3.091715
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.238121   0.000000
    13  H    2.901016   1.631851   0.000000
    14  H    6.679162   5.453622   5.143077   0.000000
    15  C    6.129087   5.209117   4.767945   1.090024   0.000000
    16  H    7.715234   7.124544   6.796358   2.495124   2.145243
    17  H    8.106276   7.298340   6.620495   2.476492   2.185870
    18  C    7.258445   6.609331   6.071510   2.147095   1.526174
    19  H    5.225477   5.008998   4.928307   2.869235   2.063815
    20  O    4.586974   3.571773   2.599534   2.964847   2.399269
    21  C    5.687364   4.653786   3.792304   2.100846   1.527603
    22  N    5.114336   4.473153   4.407238   2.081119   1.466860
    23  H    5.441876   4.693518   4.927733   2.242156   2.084189
    24  O    6.743454   5.640574   4.547546   2.785056   2.450137
    25  H    7.064124   6.719494   6.078969   3.059481   2.172204
    26  H    7.553304   6.463502   5.459890   2.701758   2.494802
    27  Cu   3.185287   2.509840   2.523142   3.503957   2.974657
    28  Cl   2.936778   3.080191   4.021264   4.938620   4.541317
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.739337   0.000000
    18  C    1.084772   1.086725   0.000000
    19  H    2.604917   3.581827   2.514072   0.000000
    20  O    4.422909   4.036807   3.572875   3.193763   0.000000
    21  C    3.476844   2.865156   2.551596   2.990197   1.218380
    22  N    2.718661   3.444676   2.498661   1.013726   2.627406
    23  H    2.953140   3.948115   3.047753   1.613580   3.428623
    24  O    3.990311   2.795869   2.963658   4.134962   2.171660
    25  H    1.764239   1.762408   1.086683   2.493612   3.647300
    26  H    3.569710   2.106796   2.589161   4.323376   2.996839
    27  Cu   4.710268   5.055966   4.236124   2.528890   2.026128
    28  Cl   5.715462   6.593421   5.615305   3.266388   4.229664
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.409782   0.000000
    23  H    3.210130   1.007863   0.000000
    24  O    1.302880   3.630220   4.389290   0.000000
    25  H    2.808377   2.809576   3.541857   3.202443   0.000000
    26  H    1.907275   3.877314   4.557536   0.958067   2.962336
    27  Cu   2.797609   2.072821   2.563633   4.041565   4.294738
    28  Cl   4.860520   3.163873   3.055796   6.151651   5.663890
                   26         27         28
    26  H    0.000000
    27  Cu   4.697847   0.000000
    28  Cl   6.695813   2.207584   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.55D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.743652    1.306348   -0.853744
      2          6           0       -2.674930    0.348834   -0.339298
      3          1           0       -4.645502    1.276650   -0.247719
      4          1           0       -4.045140    1.016242   -1.855127
      5          1           0       -3.385144    2.332004   -0.886135
      6          6           0       -2.110119    0.703753    1.032506
      7          8           0       -0.941508    0.555574    1.278107
      8          8           0       -2.932721    1.138092    1.960609
      9          1           0       -3.836952    1.231791    1.663139
     10          7           0       -1.531888    0.217435   -1.259400
     11          1           0       -3.091379   -0.650398   -0.223648
     12          1           0       -1.789762   -0.388089   -2.025362
     13          1           0       -1.288008    1.118638   -1.649923
     14          1           0        3.549260   -0.466751   -0.916021
     15          6           0        3.013317   -0.141869   -0.024187
     16          1           0        4.453702   -0.912569    1.366275
     17          1           0        4.828029    0.705979    0.851029
     18          6           0        4.008008    0.044785    1.118160
     19          1           0        1.876686   -1.280103    1.268803
     20          8           0        1.098128    1.174782   -0.619982
     21          6           0        2.300189    1.148874   -0.422938
     22          7           0        1.975823   -1.136145    0.270260
     23          1           0        2.167945   -2.044393   -0.122121
     24          8           0        2.989289    2.241893   -0.590114
     25          1           0        3.522235    0.442758    2.005021
     26          1           0        3.919847    2.155107   -0.379346
     27         29           0        0.089343   -0.564623   -0.370946
     28         17           0       -0.846865   -2.534054   -0.027024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7746822      0.3446267      0.2919431
 Leave Link  202 at Thu Jul 22 17:00:35 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.1363579992 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 17:00:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.72D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.05D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 17:00:35 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 17:00:35 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999102    0.040293   -0.005735    0.011794 Ang=   4.86 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991687   -0.121253    0.002161   -0.043019 Ang= -14.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.01D-01
 Max alpha theta= 20.176 degrees.
 Max  beta theta= 20.174 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Leave Link  401 at Thu Jul 22 17:00:37 2021, MaxMem=  4294967296 cpu:        14.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.47091864692    
 DIIS: error= 3.29D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47091864692     IErMin= 1 ErrMin= 3.29D-02
 ErrMax= 3.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D+00 BMatP= 2.02D+00
 IDIUse=3 WtCom= 6.71D-01 WtEn= 3.29D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.623 Goal=   None    Shift=    0.000
 Gap=   209.606 Goal=   None    Shift=    0.000
 GapD=  102.623 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.22D-02 MaxDP=1.37D+00              OVMax= 2.25D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.73D-03    CP:  1.05D+00
 E= -2747.47830053460     Delta-E=       -0.007381887681 Rises=F Damp=T
 DIIS: error= 1.63D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.47830053460     IErMin= 2 ErrMin= 1.63D-02
 ErrMax= 1.63D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-01 BMatP= 2.02D+00
 IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01
 Coeff-Com: -0.991D+00 0.199D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.829D+00 0.183D+01
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.11D-03 MaxDP=7.30D-01 DE=-7.38D-03 OVMax= 1.30D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.25D-03    CP:  1.10D+00  2.13D+00
 E= -2747.48502129273     Delta-E=       -0.006720758136 Rises=F Damp=F
 DIIS: error= 1.14D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.48502129273     IErMin= 3 ErrMin= 1.14D-03
 ErrMax= 1.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-03 BMatP= 5.05D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02
 Coeff-Com: -0.539D+00 0.108D+01 0.463D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.533D+00 0.106D+01 0.469D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.03D-04 MaxDP=6.06D-02 DE=-6.72D-03 OVMax= 9.83D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.97D-04    CP:  1.10D+00  2.18D+00  6.91D-01
 E= -2747.48664348895     Delta-E=       -0.001622196218 Rises=F Damp=F
 DIIS: error= 2.92D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48664348895     IErMin= 4 ErrMin= 2.92D-04
 ErrMax= 2.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 9.34D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03
 Coeff-Com: -0.152D+00 0.303D+00 0.161D+00 0.688D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.151D+00 0.302D+00 0.161D+00 0.689D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=2.90D-02 DE=-1.62D-03 OVMax= 4.43D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.39D-05    CP:  1.10D+00  2.20D+00  7.79D-01  1.12D+00
 E= -2747.48672206283     Delta-E=       -0.000078573880 Rises=F Damp=F
 DIIS: error= 2.82D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48672206283     IErMin= 5 ErrMin= 2.82D-04
 ErrMax= 2.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-05 BMatP= 1.40D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
 Coeff-Com:  0.782D-01-0.156D+00-0.557D-01 0.275D+00 0.859D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.780D-01-0.156D+00-0.555D-01 0.274D+00 0.859D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=2.18D-02 DE=-7.86D-05 OVMax= 5.93D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.19D-04    CP:  1.10D+00  2.20D+00  8.15D-01  1.49D+00  1.41D+00
 E= -2747.48680408084     Delta-E=       -0.000082018009 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48680408084     IErMin= 6 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 6.39D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com:  0.659D-01-0.132D+00-0.603D-01-0.927D-01 0.289D+00 0.930D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.658D-01-0.131D+00-0.601D-01-0.925D-01 0.288D+00 0.930D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.45D-04 MaxDP=3.12D-02 DE=-8.20D-05 OVMax= 5.94D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.03D-05    CP:  1.10D+00  2.21D+00  8.91D-01  1.75D+00  2.08D+00
                    CP:  1.57D+00
 E= -2747.48687493287     Delta-E=       -0.000070852031 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48687493287     IErMin= 7 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 3.84D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com: -0.727D-01 0.146D+00 0.391D-01-0.568D+00-0.123D+01 0.733D+00
 Coeff-Com:  0.195D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.726D-01 0.145D+00 0.391D-01-0.567D+00-0.122D+01 0.731D+00
 Coeff:      0.195D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.31D-04 MaxDP=7.12D-02 DE=-7.09D-05 OVMax= 1.80D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.96D-04    CP:  1.09D+00  2.20D+00  1.01D+00  2.57D+00  3.00D+00
                    CP:  3.00D+00  2.80D+00
 E= -2747.48702341628     Delta-E=       -0.000148483407 Rises=F Damp=F
 DIIS: error= 9.04D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48702341628     IErMin= 8 ErrMin= 9.04D-05
 ErrMax= 9.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 2.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-01 0.170D+00 0.592D-01-0.291D+00-0.898D+00-0.115D+00
 Coeff-Com:  0.125D+01 0.915D+00
 Coeff:     -0.852D-01 0.170D+00 0.592D-01-0.291D+00-0.898D+00-0.115D+00
 Coeff:      0.125D+01 0.915D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=4.25D-04 MaxDP=4.82D-02 DE=-1.48D-04 OVMax= 1.05D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.83D-05    CP:  1.09D+00  2.19D+00  1.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00
 E= -2747.48706314400     Delta-E=       -0.000039727720 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48706314400     IErMin= 9 ErrMin= 3.31D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-01 0.259D-01 0.102D-01 0.358D-01-0.750D-02-0.246D+00
 Coeff-Com: -0.842D-02 0.299D+00 0.904D+00
 Coeff:     -0.130D-01 0.259D-01 0.102D-01 0.358D-01-0.750D-02-0.246D+00
 Coeff:     -0.842D-02 0.299D+00 0.904D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.70D-02 DE=-3.97D-05 OVMax= 2.67D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.54D-05    CP:  1.09D+00  2.19D+00  1.14D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.49D+00  1.42D+00
 E= -2747.48706773553     Delta-E=       -0.000004591532 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48706773553     IErMin=10 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-07 BMatP= 2.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-01-0.284D-01-0.915D-02 0.440D-01 0.185D+00-0.764D-01
 Coeff-Com: -0.124D+00-0.235D+00 0.835D-01 0.115D+01
 Coeff:      0.142D-01-0.284D-01-0.915D-02 0.440D-01 0.185D+00-0.764D-01
 Coeff:     -0.124D+00-0.235D+00 0.835D-01 0.115D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.24D-02 DE=-4.59D-06 OVMax= 1.00D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  1.09D+00  2.19D+00  1.16D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.58D+00  1.70D+00  1.42D+00
 E= -2747.48706889977     Delta-E=       -0.000001164241 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48706889977     IErMin=11 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 8.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-02-0.173D-01-0.543D-02 0.840D-02 0.906D-01-0.211D-01
 Coeff-Com: -0.136D-01-0.183D+00-0.119D+00 0.543D+00 0.709D+00
 Coeff:      0.867D-02-0.173D-01-0.543D-02 0.840D-02 0.906D-01-0.211D-01
 Coeff:     -0.136D-01-0.183D+00-0.119D+00 0.543D+00 0.709D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.78D-05 MaxDP=3.80D-03 DE=-1.16D-06 OVMax= 3.11D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.32D-06    CP:  1.09D+00  2.18D+00  1.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  1.80D+00  1.51D+00
                    CP:  1.44D+00
 E= -2747.48706926579     Delta-E=       -0.000000366015 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48706926579     IErMin=12 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 3.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-02 0.715D-02 0.269D-02-0.149D-01-0.460D-01 0.264D-02
 Coeff-Com:  0.577D-01 0.473D-01-0.148D-01-0.309D+00 0.124D+00 0.115D+01
 Coeff:     -0.358D-02 0.715D-02 0.269D-02-0.149D-01-0.460D-01 0.264D-02
 Coeff:      0.577D-01 0.473D-01-0.148D-01-0.309D+00 0.124D+00 0.115D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.83D-03 DE=-3.66D-07 OVMax= 3.16D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.36D-06    CP:  1.09D+00  2.18D+00  1.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.63D+00  1.85D+00  1.51D+00
                    CP:  1.79D+00  2.06D+00
 E= -2747.48706957369     Delta-E=       -0.000000307906 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48706957369     IErMin=13 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 1.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-02 0.692D-02 0.213D-02 0.130D-02-0.392D-01 0.287D-01
 Coeff-Com: -0.210D-01 0.904D-01 0.341D-01-0.357D+00-0.395D+00 0.276D+00
 Coeff-Com:  0.137D+01
 Coeff:     -0.346D-02 0.692D-02 0.213D-02 0.130D-02-0.392D-01 0.287D-01
 Coeff:     -0.210D-01 0.904D-01 0.341D-01-0.357D+00-0.395D+00 0.276D+00
 Coeff:      0.137D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=3.43D-03 DE=-3.08D-07 OVMax= 4.48D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.89D-06    CP:  1.09D+00  2.18D+00  1.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  1.92D+00  1.56D+00
                    CP:  2.22D+00  2.89D+00  1.79D+00
 E= -2747.48706990023     Delta-E=       -0.000000326538 Rises=F Damp=F
 DIIS: error= 7.73D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48706990023     IErMin=14 ErrMin= 7.73D-06
 ErrMax= 7.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-08 BMatP= 9.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-02-0.441D-02-0.199D-02 0.121D-01 0.206D-01 0.242D-01
 Coeff-Com: -0.631D-01-0.619D-02-0.834D-02 0.117D+00-0.211D+00-0.743D+00
 Coeff-Com:  0.490D+00 0.137D+01
 Coeff:      0.221D-02-0.441D-02-0.199D-02 0.121D-01 0.206D-01 0.242D-01
 Coeff:     -0.631D-01-0.619D-02-0.834D-02 0.117D+00-0.211D+00-0.743D+00
 Coeff:      0.490D+00 0.137D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=2.47D-03 DE=-3.27D-07 OVMax= 4.96D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.35D-06    CP:  1.09D+00  2.18D+00  1.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.69D+00  1.97D+00  1.65D+00
                    CP:  2.38D+00  3.00D+00  2.38D+00  2.40D+00
 E= -2747.48707011613     Delta-E=       -0.000000215894 Rises=F Damp=F
 DIIS: error= 4.18D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48707011613     IErMin=15 ErrMin= 4.18D-06
 ErrMax= 4.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 5.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-02-0.439D-02-0.156D-02 0.388D-02 0.234D-01-0.454D-02
 Coeff-Com: -0.144D-01-0.410D-01-0.155D-01 0.236D+00 0.140D+00-0.357D+00
 Coeff-Com: -0.553D+00 0.301D+00 0.129D+01
 Coeff:      0.220D-02-0.439D-02-0.156D-02 0.388D-02 0.234D-01-0.454D-02
 Coeff:     -0.144D-01-0.410D-01-0.155D-01 0.236D+00 0.140D+00-0.357D+00
 Coeff:     -0.553D+00 0.301D+00 0.129D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=2.11D-03 DE=-2.16D-07 OVMax= 3.16D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.31D-06    CP:  1.09D+00  2.18D+00  1.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.73D+00  1.98D+00  1.73D+00
                    CP:  2.19D+00  2.95D+00  2.47D+00  3.00D+00  2.01D+00
 E= -2747.48707018169     Delta-E=       -0.000000065569 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48707018169     IErMin=16 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 1.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03 0.246D-03 0.126D-03-0.152D-02-0.180D-02-0.345D-02
 Coeff-Com:  0.714D-02-0.404D-02 0.170D-03 0.385D-01 0.848D-01 0.998D-01
 Coeff-Com: -0.271D+00-0.304D+00 0.314D+00 0.104D+01
 Coeff:     -0.123D-03 0.246D-03 0.126D-03-0.152D-02-0.180D-02-0.345D-02
 Coeff:      0.714D-02-0.404D-02 0.170D-03 0.385D-01 0.848D-01 0.998D-01
 Coeff:     -0.271D+00-0.304D+00 0.314D+00 0.104D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.66D-06 MaxDP=1.41D-03 DE=-6.56D-08 OVMax= 1.17D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.09D+00  2.18D+00  1.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.75D+00  1.97D+00  1.78D+00
                    CP:  2.00D+00  2.51D+00  2.38D+00  3.00D+00  2.75D+00
                    CP:  1.56D+00
 E= -2747.48707019099     Delta-E=       -0.000000009298 Rises=F Damp=F
 DIIS: error= 8.01D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48707019099     IErMin=17 ErrMin= 8.01D-07
 ErrMax= 8.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 5.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-03 0.853D-03 0.252D-03-0.893D-03-0.598D-02 0.378D-02
 Coeff-Com:  0.184D-02 0.794D-02-0.194D-02-0.422D-01-0.136D-01 0.112D+00
 Coeff-Com:  0.647D-01-0.134D+00-0.247D+00 0.241D+00 0.101D+01
 Coeff:     -0.427D-03 0.853D-03 0.252D-03-0.893D-03-0.598D-02 0.378D-02
 Coeff:      0.184D-02 0.794D-02-0.194D-02-0.422D-01-0.136D-01 0.112D+00
 Coeff:      0.647D-01-0.134D+00-0.247D+00 0.241D+00 0.101D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.31D-06 MaxDP=7.48D-04 DE=-9.30D-09 OVMax= 3.87D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.79D-07    CP:  1.09D+00  2.18D+00  1.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00  1.97D+00  1.81D+00
                    CP:  1.92D+00  2.28D+00  2.26D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.40D+00
 E= -2747.48707019215     Delta-E=       -0.000000001154 Rises=F Damp=F
 DIIS: error= 4.88D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48707019215     IErMin=18 ErrMin= 4.88D-07
 ErrMax= 4.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 1.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-04 0.433D-04 0.315D-05 0.532D-04-0.300D-03 0.773D-03
 Coeff-Com: -0.220D-03 0.632D-03-0.112D-02-0.901D-02-0.104D-01-0.151D-02
 Coeff-Com:  0.326D-01 0.297D-01-0.458D-01-0.102D+00 0.466D-01 0.106D+01
 Coeff:     -0.216D-04 0.433D-04 0.315D-05 0.532D-04-0.300D-03 0.773D-03
 Coeff:     -0.220D-03 0.632D-03-0.112D-02-0.901D-02-0.104D-01-0.151D-02
 Coeff:      0.326D-01 0.297D-01-0.458D-01-0.102D+00 0.466D-01 0.106D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.22D-07 MaxDP=8.62D-05 DE=-1.15D-09 OVMax= 1.43D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.11D-07    CP:  1.09D+00  2.18D+00  1.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00  1.97D+00  1.82D+00
                    CP:  1.91D+00  2.26D+00  2.24D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.41D+00  1.39D+00
 E= -2747.48707019254     Delta-E=       -0.000000000397 Rises=F Damp=F
 DIIS: error= 4.25D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48707019254     IErMin=19 ErrMin= 4.25D-07
 ErrMax= 4.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.207D-03-0.516D-04 0.176D-03 0.173D-02-0.177D-02
 Coeff-Com:  0.115D-03-0.215D-02 0.173D-02 0.119D-01 0.283D-02-0.381D-01
 Coeff-Com: -0.172D-01 0.459D-01 0.826D-01-0.883D-01-0.354D+00 0.186D-01
 Coeff-Com:  0.134D+01
 Coeff:      0.104D-03-0.207D-03-0.516D-04 0.176D-03 0.173D-02-0.177D-02
 Coeff:      0.115D-03-0.215D-02 0.173D-02 0.119D-01 0.283D-02-0.381D-01
 Coeff:     -0.172D-01 0.459D-01 0.826D-01-0.883D-01-0.354D+00 0.186D-01
 Coeff:      0.134D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=4.39D-05 DE=-3.97D-10 OVMax= 1.72D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.09D+00  2.18D+00  1.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00  1.97D+00  1.81D+00
                    CP:  1.91D+00  2.27D+00  2.25D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.41D+00  1.53D+00  1.31D+00
 E= -2747.48707019284     Delta-E=       -0.000000000295 Rises=F Damp=F
 DIIS: error= 3.53D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48707019284     IErMin=20 ErrMin= 3.53D-07
 ErrMax= 3.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.901D-04-0.180D-03-0.410D-04 0.164D-03 0.136D-02-0.144D-02
 Coeff-Com: -0.365D-03-0.159D-02 0.196D-02 0.140D-01 0.930D-02-0.180D-01
 Coeff-Com: -0.316D-01-0.264D-02 0.690D-01 0.365D-01-0.186D+00-0.891D+00
 Coeff-Com:  0.591D+00 0.141D+01
 Coeff:      0.901D-04-0.180D-03-0.410D-04 0.164D-03 0.136D-02-0.144D-02
 Coeff:     -0.365D-03-0.159D-02 0.196D-02 0.140D-01 0.930D-02-0.180D-01
 Coeff:     -0.316D-01-0.264D-02 0.690D-01 0.365D-01-0.186D+00-0.891D+00
 Coeff:      0.591D+00 0.141D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.25D-07 MaxDP=1.21D-04 DE=-2.95D-10 OVMax= 2.53D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48707019330     Delta-E=       -0.000000000460 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48707019330     IErMin=20 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 9.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.550D-07-0.140D-04 0.452D-04-0.529D-03 0.122D-02-0.883D-03
 Coeff-Com:  0.814D-03-0.132D-02-0.387D-02 0.157D-03 0.222D-01 0.543D-02
 Coeff-Com: -0.317D-01-0.483D-01 0.700D-01 0.227D+00-0.232D+00-0.891D+00
 Coeff-Com:  0.322D+00 0.156D+01
 Coeff:      0.550D-07-0.140D-04 0.452D-04-0.529D-03 0.122D-02-0.883D-03
 Coeff:      0.814D-03-0.132D-02-0.387D-02 0.157D-03 0.222D-01 0.543D-02
 Coeff:     -0.317D-01-0.483D-01 0.700D-01 0.227D+00-0.232D+00-0.891D+00
 Coeff:      0.322D+00 0.156D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=2.26D-04 DE=-4.60D-10 OVMax= 2.78D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.34D-07    CP:  1.00D+00
 E= -2747.48707019353     Delta-E=       -0.000000000235 Rises=F Damp=F
 DIIS: error= 7.42D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48707019353     IErMin=20 ErrMin= 7.42D-08
 ErrMax= 7.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-12 BMatP= 3.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.611D-05-0.294D-04-0.105D-03 0.111D-03 0.246D-03 0.679D-04
 Coeff-Com: -0.388D-03-0.311D-02-0.201D-02 0.289D-02 0.626D-02 0.315D-02
 Coeff-Com: -0.140D-01-0.922D-02 0.426D-01 0.225D+00-0.151D+00-0.379D+00
 Coeff-Com:  0.116D-01 0.127D+01
 Coeff:     -0.611D-05-0.294D-04-0.105D-03 0.111D-03 0.246D-03 0.679D-04
 Coeff:     -0.388D-03-0.311D-02-0.201D-02 0.289D-02 0.626D-02 0.315D-02
 Coeff:     -0.140D-01-0.922D-02 0.426D-01 0.225D+00-0.151D+00-0.379D+00
 Coeff:      0.116D-01 0.127D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=4.30D-05 DE=-2.35D-10 OVMax= 1.01D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.00D+00  1.42D+00
 E= -2747.48707019363     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 3.11D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48707019363     IErMin=20 ErrMin= 3.11D-08
 ErrMax= 3.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 9.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.677D-04-0.156D-03 0.139D-03-0.792D-04 0.238D-03
 Coeff-Com:  0.312D-04-0.913D-03-0.404D-02 0.169D-02 0.731D-02 0.451D-02
 Coeff-Com: -0.177D-01-0.316D-01 0.960D-01 0.136D+00-0.129D+00-0.307D+00
 Coeff-Com:  0.175D+00 0.107D+01
 Coeff:     -0.101D-04 0.677D-04-0.156D-03 0.139D-03-0.792D-04 0.238D-03
 Coeff:      0.312D-04-0.913D-03-0.404D-02 0.169D-02 0.731D-02 0.451D-02
 Coeff:     -0.177D-01-0.316D-01 0.960D-01 0.136D+00-0.129D+00-0.307D+00
 Coeff:      0.175D+00 0.107D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.83D-05 DE=-9.37D-11 OVMax= 2.94D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.27D-08    CP:  1.00D+00  1.51D+00  1.05D+00
 E= -2747.48707019355     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 1.98D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48707019363     IErMin=20 ErrMin= 1.98D-08
 ErrMax= 1.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-13 BMatP= 2.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-04-0.261D-04-0.663D-04-0.152D-04 0.132D-03 0.102D-02
 Coeff-Com:  0.608D-03-0.104D-02-0.206D-02-0.754D-03 0.498D-02 0.211D-02
 Coeff-Com: -0.157D-01-0.691D-01 0.584D-01 0.116D+00-0.223D-01-0.406D+00
 Coeff-Com:  0.637D-01 0.127D+01
 Coeff:      0.233D-04-0.261D-04-0.663D-04-0.152D-04 0.132D-03 0.102D-02
 Coeff:      0.608D-03-0.104D-02-0.206D-02-0.754D-03 0.498D-02 0.211D-02
 Coeff:     -0.157D-01-0.691D-01 0.584D-01 0.116D+00-0.223D-01-0.406D+00
 Coeff:      0.637D-01 0.127D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.27D-08 MaxDP=6.15D-06 DE= 7.82D-11 OVMax= 1.42D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.51D+00  1.00D+00  1.69D+00
 E= -2747.48707019361     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48707019363     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 8.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-04-0.514D-04-0.282D-04-0.675D-04 0.585D-03 0.795D-03
 Coeff-Com:  0.848D-03-0.214D-02-0.272D-02 0.173D-02 0.698D-02 0.801D-03
 Coeff-Com: -0.637D-01-0.159D-01 0.898D-01 0.971D-01-0.208D+00-0.405D+00
 Coeff-Com:  0.464D+00 0.103D+01
 Coeff:      0.287D-04-0.514D-04-0.282D-04-0.675D-04 0.585D-03 0.795D-03
 Coeff:      0.848D-03-0.214D-02-0.272D-02 0.173D-02 0.698D-02 0.801D-03
 Coeff:     -0.637D-01-0.159D-01 0.898D-01 0.971D-01-0.208D+00-0.405D+00
 Coeff:      0.464D+00 0.103D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=4.71D-06 DE=-6.37D-11 OVMax= 8.13D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.06D-09    CP:  1.00D+00  1.50D+00  1.02D+00  1.97D+00  1.88D+00
 E= -2747.48707019358     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.48707019363     IErMin=20 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 3.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04 0.921D-05-0.341D-04-0.273D-03-0.195D-03 0.802D-04
 Coeff-Com:  0.536D-03 0.584D-03-0.912D-03-0.142D-02 0.248D-02 0.249D-01
 Coeff-Com: -0.111D-01-0.418D-01-0.306D-02 0.139D+00-0.243D-01-0.398D+00
 Coeff-Com:  0.312D-01 0.128D+01
 Coeff:      0.152D-04 0.921D-05-0.341D-04-0.273D-03-0.195D-03 0.802D-04
 Coeff:      0.536D-03 0.584D-03-0.912D-03-0.142D-02 0.248D-02 0.249D-01
 Coeff:     -0.111D-01-0.418D-01-0.306D-02 0.139D+00-0.243D-01-0.398D+00
 Coeff:      0.312D-01 0.128D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=1.49D-06 DE= 3.64D-11 OVMax= 5.60D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.52D-09    CP:  1.00D+00  1.49D+00  1.01D+00  2.08D+00  2.13D+00
                    CP:  1.51D+00
 E= -2747.48707019361     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 7.52D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.48707019363     IErMin=20 ErrMin= 7.52D-09
 ErrMax= 7.52D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-14 BMatP= 1.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04 0.154D-04-0.196D-03-0.207D-03-0.138D-04 0.645D-03
 Coeff-Com:  0.291D-03-0.803D-03-0.959D-03 0.188D-02 0.124D-01-0.230D-02
 Coeff-Com: -0.177D-01-0.153D-01 0.498D-01 0.101D+00-0.162D+00-0.304D+00
 Coeff-Com:  0.143D+00 0.119D+01
 Coeff:      0.182D-04 0.154D-04-0.196D-03-0.207D-03-0.138D-04 0.645D-03
 Coeff:      0.291D-03-0.803D-03-0.959D-03 0.188D-02 0.124D-01-0.230D-02
 Coeff:     -0.177D-01-0.153D-01 0.498D-01 0.101D+00-0.162D+00-0.304D+00
 Coeff:      0.143D+00 0.119D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.44D-06 DE=-3.37D-11 OVMax= 4.76D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.85D-09    CP:  1.00D+00  1.48D+00  1.02D+00  2.14D+00  2.26D+00
                    CP:  2.00D+00  1.62D+00
 E= -2747.48707019360     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 5.69D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.48707019363     IErMin=20 ErrMin= 5.69D-09
 ErrMax= 5.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-14 BMatP= 7.50D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-04 0.288D-04-0.664D-04-0.188D-03 0.172D-03 0.215D-03
 Coeff-Com: -0.669D-04-0.663D-03-0.516D-03 0.187D-02 0.569D-02 0.219D-02
 Coeff-Com: -0.136D-01-0.370D-01 0.726D-01 0.171D+00-0.155D+00-0.791D+00
 Coeff-Com:  0.237D+00 0.151D+01
 Coeff:      0.349D-04 0.288D-04-0.664D-04-0.188D-03 0.172D-03 0.215D-03
 Coeff:     -0.669D-04-0.663D-03-0.516D-03 0.187D-02 0.569D-02 0.219D-02
 Coeff:     -0.136D-01-0.370D-01 0.726D-01 0.171D+00-0.155D+00-0.791D+00
 Coeff:      0.237D+00 0.151D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=2.11D-06 DE= 8.19D-12 OVMax= 6.43D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.08D-09    CP:  1.00D+00  1.48D+00  1.05D+00  2.25D+00  2.46D+00
                    CP:  2.54D+00  2.27D+00  2.07D+00
 E= -2747.48707019355     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 3.40D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.48707019363     IErMin=20 ErrMin= 3.40D-09
 ErrMax= 3.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-14 BMatP= 4.55D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.515D-04 0.502D-04 0.926D-05-0.127D-03-0.620D-04 0.189D-03
 Coeff-Com: -0.516D-04-0.137D-02-0.640D-02 0.442D-02 0.117D-01 0.186D-02
 Coeff-Com: -0.431D-01-0.128D-01 0.136D+00 0.614D-01-0.374D+00-0.479D+00
 Coeff-Com:  0.691D+00 0.101D+01
 Coeff:      0.515D-04 0.502D-04 0.926D-05-0.127D-03-0.620D-04 0.189D-03
 Coeff:     -0.516D-04-0.137D-02-0.640D-02 0.442D-02 0.117D-01 0.186D-02
 Coeff:     -0.431D-01-0.128D-01 0.136D+00 0.614D-01-0.374D+00-0.479D+00
 Coeff:      0.691D+00 0.101D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.64D-09 MaxDP=1.66D-06 DE= 5.55D-11 OVMax= 4.13D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.67D-09    CP:  1.00D+00  1.47D+00  1.05D+00  2.37D+00  2.65D+00
                    CP:  2.85D+00  2.58D+00  2.67D+00  1.66D+00
 E= -2747.48707019351     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 2.12D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.48707019363     IErMin=20 ErrMin= 2.12D-09
 ErrMax= 2.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-15 BMatP= 2.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.02D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.07D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.08D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.20D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.32D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.371D-04-0.129D-03-0.386D-03 0.348D-03-0.110D-03 0.145D-02
 Coeff-Com:  0.824D-03-0.230D-01 0.457D-02 0.805D-01 0.770D-01-0.392D+00
 Coeff-Com: -0.162D+00 0.491D+00 0.922D+00
 Coeff:      0.371D-04-0.129D-03-0.386D-03 0.348D-03-0.110D-03 0.145D-02
 Coeff:      0.824D-03-0.230D-01 0.457D-02 0.805D-01 0.770D-01-0.392D+00
 Coeff:     -0.162D+00 0.491D+00 0.922D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.21D-09 MaxDP=8.12D-07 DE= 3.64D-11 OVMax= 2.70D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48707019     A.U. after   30 cycles
            NFock= 30  Conv=0.52D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739285972644D+03 PE=-9.664622012286D+03 EE= 2.599712611449D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Thu Jul 22 17:04:44 2021, MaxMem=  4294967296 cpu:      3953.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16305265D+03


 **** Warning!!: The largest beta MO coefficient is  0.16617512D+03

 Leave Link  801 at Thu Jul 22 17:04:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 17:04:45 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 17:04:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 17:09:05 2021, MaxMem=  4294967296 cpu:      4125.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.38D+01 6.86D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-01 1.54D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-03 6.31D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.58D-05 6.27D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.40D-07 4.29D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-09 4.54D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.20D-11 4.18D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.32D-13 2.50D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-15 3.07D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.55D-15 5.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.30 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 17:26:52 2021, MaxMem=  4294967296 cpu:     17057.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 17:26:52 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 17:26:52 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 17:30:29 2021, MaxMem=  4294967296 cpu:      3470.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.68552888D+00 1.51101859D+00-1.10434608D+00
 Polarizability= 1.51178742D+02 1.29533009D+00 1.17806943D+02
                 4.34485880D+00-2.69935280D+00 1.00927288D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000056769    0.000439700    0.000081851
      2        6          -0.000346111   -0.001504433   -0.000876347
      3        1          -0.000102897   -0.000024945   -0.000252051
      4        1          -0.000029273    0.000039550    0.000005373
      5        1           0.000049783    0.000042922    0.000024339
      6        6          -0.000195353   -0.000858520    0.002071147
      7        8           0.002338294   -0.001386515   -0.005450082
      8        8          -0.000282142    0.000747143   -0.000260182
      9        1          -0.000034042   -0.000209900    0.000208204
     10        7           0.002873143    0.001205710    0.006628947
     11        1          -0.000044944    0.000104586    0.000040332
     12        1           0.001164162   -0.000281563    0.001328600
     13        1           0.000639040   -0.000149132    0.000645555
     14        1           0.000400826    0.000011821    0.000140525
     15        6           0.000413547    0.000443281    0.000862135
     16        1          -0.000000047   -0.000114687   -0.000038444
     17        1           0.000162110   -0.000029222    0.000198177
     18        6          -0.000112049   -0.000166438   -0.000188953
     19        1           0.000326474    0.000638805    0.001556204
     20        8          -0.004096362    0.007931836   -0.001754051
     21        6           0.000759484   -0.002173174    0.001823052
     22        7           0.003925827   -0.003895686   -0.000276864
     23        1          -0.001817285    0.001722131   -0.000337354
     24        8          -0.000400193   -0.000481258   -0.000207460
     25        1          -0.000066541   -0.000087815   -0.000007211
     26        1          -0.000053172    0.000227922   -0.000000801
     27       29          -0.001894108   -0.004738257   -0.007478110
     28       17          -0.003521403    0.002546138    0.001513470
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007931836 RMS     0.002013539
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 17:30:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.029482861 RMS     0.004212764
 Search for a local minimum.
 Step number  15 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42128D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  1  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00153  -0.00101   0.00033   0.00210   0.00255
     Eigenvalues ---    0.00285   0.00290   0.00994   0.01184   0.01280
     Eigenvalues ---    0.02052   0.02446   0.02794   0.03276   0.03385
     Eigenvalues ---    0.03796   0.03928   0.04035   0.04110   0.04288
     Eigenvalues ---    0.04381   0.04736   0.04786   0.04817   0.05073
     Eigenvalues ---    0.05323   0.05528   0.05676   0.05944   0.06675
     Eigenvalues ---    0.06712   0.07497   0.08597   0.10687   0.11295
     Eigenvalues ---    0.12434   0.13161   0.13271   0.13979   0.15552
     Eigenvalues ---    0.15608   0.15849   0.16090   0.16657   0.16846
     Eigenvalues ---    0.18064   0.18952   0.19624   0.20336   0.20398
     Eigenvalues ---    0.23219   0.23518   0.28029   0.28412   0.29473
     Eigenvalues ---    0.32410   0.32487   0.33318   0.35259   0.35456
     Eigenvalues ---    0.35782   0.35841   0.35986   0.36119   0.36710
     Eigenvalues ---    0.36820   0.38570   0.40541   0.46607   0.47691
     Eigenvalues ---    0.50387   0.52458   0.54375   0.56682   0.57256
     Eigenvalues ---    0.83832   0.93567   3.28172
 Eigenvalue     1 is  -1.53D-03 should be greater than     0.000000 Eigenvector:
                          D22       D23       D10       D14       D12
   1                   -0.41161  -0.34795   0.33471   0.33191   0.32159
                          D26       D27       D11       D15       D13
   1                    0.28009   0.27218   0.27177   0.26896   0.25864
 Eigenvalue     2 is  -1.01D-03 should be greater than     0.000000 Eigenvector:
                          D61       D65       D69       D67       A49
   1                   -0.95310  -0.12129  -0.11328  -0.10511  -0.10381
                          A50       A46       A47       D26       D59
   1                   -0.08636   0.05845   0.05630   0.04929   0.04663
 RFO step:  Lambda=-3.75765632D-03 EMin=-1.52711938D-03
 Quintic linear search produced a step of  0.02427.
 Iteration  1 RMS(Cart)=  0.14113974 RMS(Int)=  0.04599017
 Iteration  2 RMS(Cart)=  0.11101570 RMS(Int)=  0.01739733
 Iteration  3 RMS(Cart)=  0.01804633 RMS(Int)=  0.00528576
 Iteration  4 RMS(Cart)=  0.00286887 RMS(Int)=  0.00514280
 Iteration  5 RMS(Cart)=  0.00018454 RMS(Int)=  0.00514223
 Iteration  6 RMS(Cart)=  0.00000965 RMS(Int)=  0.00514223
 Iteration  7 RMS(Cart)=  0.00000072 RMS(Int)=  0.00514223
 ITry= 1 IFail=0 DXMaxC= 1.19D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88061  -0.00022  -0.00005   0.00486   0.00481   2.88542
    R2        2.05406  -0.00004  -0.00002  -0.00175  -0.00177   2.05228
    R3        2.05087   0.00002   0.00001   0.00007   0.00008   2.05095
    R4        2.05411   0.00005   0.00000  -0.00074  -0.00074   2.05338
    R5        2.88258   0.00662   0.00000  -0.00337  -0.00337   2.87921
    R6        2.78400  -0.00124   0.00030   0.00173   0.00203   2.78603
    R7        2.05735  -0.00002  -0.00003  -0.00113  -0.00116   2.05618
    R8        2.27391   0.00902  -0.00022   0.00474   0.00452   2.27843
    R9        2.48317  -0.00060   0.00018  -0.00116  -0.00098   2.48220
   R10        4.24111   0.00377   0.00527   0.10309   0.10837   4.34948
   R11        1.80753   0.00024  -0.00001   0.00070   0.00069   1.80822
   R12        1.90839   0.00048   0.00006   0.00054   0.00061   1.90900
   R13        1.91241   0.00033   0.00006   0.00105   0.00111   1.91352
   R14        2.05985  -0.00015  -0.00001  -0.00049  -0.00050   2.05935
   R15        2.88405   0.00004   0.00002   0.00040   0.00042   2.88447
   R16        3.90004  -0.00035   0.00008   0.00250   0.00567   3.90572
   R17        2.88675  -0.00175  -0.00007  -0.00976  -0.00765   2.87910
   R18        2.77196  -0.00017   0.00006  -0.00102  -0.00247   2.76950
   R19        2.04992   0.00003   0.00000   0.00005   0.00005   2.04997
   R20        2.05361  -0.00006  -0.00001  -0.00032  -0.00033   2.05328
   R21        2.05353   0.00003   0.00000   0.00003   0.00003   2.05356
   R22        1.91566  -0.00116  -0.00002  -0.00267  -0.00403   1.91164
   R23        3.04922   0.00028   0.00006   0.00064  -0.00021   3.04901
   R24        2.30240  -0.00371  -0.00006  -0.00618  -0.00554   2.29686
   R25        3.82883   0.00246   0.00050   0.02979   0.02861   3.85744
   R26        2.46209  -0.00036   0.00001   0.00052   0.00053   2.46262
   R27        1.90459   0.00126   0.00003   0.00362   0.00515   1.90974
   R28        3.91706  -0.00238  -0.00058  -0.02884  -0.03120   3.88587
   R29        1.81049   0.00014   0.00000  -0.00001  -0.00001   1.81048
   R30        4.17173   0.00103   0.00027   0.00743   0.00770   4.17943
    A1        1.95668  -0.00034  -0.00013   0.00204   0.00190   1.95858
    A2        1.91585   0.00001   0.00010  -0.00113  -0.00103   1.91482
    A3        1.95144   0.00010   0.00002  -0.00423  -0.00422   1.94723
    A4        1.85110   0.00018   0.00001   0.00757   0.00758   1.85868
    A5        1.89235   0.00008  -0.00002  -0.00774  -0.00778   1.88458
    A6        1.89268  -0.00003   0.00003   0.00416   0.00418   1.89686
    A7        2.00088  -0.00548   0.00013  -0.02934  -0.02915   1.97174
    A8        1.97058  -0.00813  -0.00025  -0.00289  -0.00315   1.96742
    A9        1.92217   0.00256   0.00008   0.00303   0.00327   1.92544
   A10        1.87039   0.01270  -0.00004   0.01300   0.01273   1.88312
   A11        1.83346  -0.00118   0.00020   0.02359   0.02378   1.85725
   A12        1.85591   0.00050  -0.00010  -0.00395  -0.00421   1.85170
   A13        2.11122   0.02700  -0.00013   0.02259   0.02183   2.13305
   A14        2.07179  -0.01315  -0.00018  -0.01608  -0.01688   2.05491
   A15        2.09961  -0.01384   0.00031  -0.00445  -0.00475   2.09486
   A16        1.93646   0.02948  -0.00175  -0.08358  -0.08533   1.85113
   A17        1.98725   0.00001   0.00006   0.00451   0.00457   1.99182
   A18        1.90610  -0.00172  -0.00021  -0.00665  -0.00687   1.89924
   A19        1.92683  -0.00096  -0.00009   0.00297   0.00287   1.92970
   A20        1.87843   0.00020  -0.00004  -0.00697  -0.00702   1.87141
   A21        1.90541   0.00011   0.00002   0.00313   0.00363   1.90905
   A22        2.23827  -0.00009  -0.00019   0.00035  -0.00146   2.23680
   A23        1.84190   0.00007   0.00008   0.00146  -0.00261   1.83930
   A24        1.88596   0.00022   0.00001   0.00042   0.00114   1.88710
   A25        1.52824   0.00008  -0.00013   0.00145   0.00076   1.52900
   A26        1.97828  -0.00027  -0.00009   0.00069   0.00407   1.98236
   A27        1.97537  -0.00023  -0.00006  -0.00028  -0.00196   1.97342
   A28        1.95243   0.00004   0.00025  -0.00620  -0.00198   1.95045
   A29        1.87019   0.00015   0.00006  -0.00537  -0.00451   1.86568
   A30        1.90821   0.00010   0.00001   0.00118   0.00118   1.90939
   A31        1.96299  -0.00028   0.00000  -0.00151  -0.00151   1.96148
   A32        1.94369   0.00002  -0.00003  -0.00156  -0.00159   1.94210
   A33        1.85788   0.00015   0.00002   0.00259   0.00261   1.86049
   A34        1.89675  -0.00008   0.00001  -0.00045  -0.00044   1.89631
   A35        1.89136   0.00011  -0.00001  -0.00005  -0.00006   1.89130
   A36        1.18291  -0.00017  -0.00008  -0.00640  -0.00963   1.17328
   A37        2.04102   0.00042  -0.00016   0.00473   0.00160   2.04262
   A38        2.11853  -0.00001  -0.00001  -0.00382  -0.00246   2.11607
   A39        2.08913  -0.00041  -0.00001   0.00097   0.00017   2.08930
   A40        2.07514   0.00043   0.00003   0.00306   0.00244   2.07758
   A41        1.97998  -0.00114  -0.00019  -0.01442  -0.02000   1.95998
   A42        1.97656   0.00038   0.00006   0.02187   0.02109   1.99764
   A43        1.82850  -0.00036   0.00040  -0.03074  -0.03195   1.79655
   A44        1.87709   0.00046  -0.00031   0.01690   0.02141   1.89849
   A45        1.99270   0.00016   0.00002   0.00032   0.00034   1.99304
   A46        1.46108   0.00032  -0.00093   0.02623   0.03037   1.49145
   A47        1.70724   0.00068   0.00055   0.03351   0.04764   1.75488
   A48        1.39143  -0.00100   0.00001  -0.01249  -0.00945   1.38198
   A49        3.05405  -0.00360  -0.00006  -0.08255  -0.07501   2.97904
   A50        1.66272  -0.00261  -0.00011  -0.07219  -0.04887   1.61385
   A51        2.85252  -0.00068  -0.00091   0.01373   0.02092   2.87343
   A52        1.93446  -0.00291  -0.00882  -0.11424  -0.12006   1.81440
    D1       -1.14899   0.00323  -0.00021   0.00604   0.00587  -1.14312
    D2        2.98543  -0.00298  -0.00005   0.01428   0.01415   2.99959
    D3        0.91385  -0.00008   0.00019   0.01908   0.01930   0.93315
    D4        3.08165   0.00321  -0.00021  -0.00391  -0.00408   3.07757
    D5        0.93288  -0.00300  -0.00005   0.00433   0.00420   0.93709
    D6       -1.13870  -0.00010   0.00019   0.00913   0.00935  -1.12935
    D7        0.98040   0.00316  -0.00032  -0.00563  -0.00590   0.97450
    D8       -1.16836  -0.00304  -0.00015   0.00261   0.00238  -1.16598
    D9        3.04324  -0.00014   0.00008   0.00741   0.00753   3.05077
   D10       -2.47510  -0.00096   0.00084   0.30244   0.30328  -2.17182
   D11        0.70261  -0.00086   0.00086   0.23724   0.23799   0.94060
   D12       -0.27340  -0.00549   0.00056   0.28791   0.28840   0.01500
   D13        2.90430  -0.00539   0.00059   0.22270   0.22311   3.12741
   D14        1.69574  -0.00010   0.00052   0.29951   0.30026   1.99600
   D15       -1.40974   0.00000   0.00055   0.23431   0.23498  -1.17477
   D16       -1.35479   0.00031   0.00035   0.04784   0.04813  -1.30665
   D17        0.70723  -0.00105   0.00012   0.03705   0.03712   0.74435
   D18        2.70877   0.00346   0.00040   0.07797   0.07839   2.78716
   D19       -1.51240   0.00209   0.00017   0.06718   0.06738  -1.44503
   D20        0.75494  -0.00102   0.00024   0.04724   0.04751   0.80245
   D21        2.81696  -0.00238   0.00001   0.03645   0.03650   2.85346
   D22       -0.15799  -0.00598   0.00031  -0.42225  -0.42221  -0.58020
   D23        2.94692  -0.00605   0.00027  -0.35624  -0.35570   2.59121
   D24       -0.04798   0.00053   0.00011   0.07648   0.07613   0.02815
   D25        3.12948  -0.00024   0.00015   0.01114   0.01175   3.14123
   D26        2.00663   0.00326   0.00065   0.35677   0.34398   2.35061
   D27       -1.21897  -0.00023   0.00041   0.28867   0.30251  -0.91645
   D28       -1.12209  -0.00005   0.00015   0.00206   0.00195  -1.12014
   D29        0.93782   0.00002   0.00018   0.00512   0.00505   0.94287
   D30        3.06482  -0.00003   0.00015   0.00283   0.00273   3.06755
   D31        1.14469  -0.00009  -0.00011   0.00378   0.00155   1.14623
   D32       -3.07859  -0.00002  -0.00008   0.00684   0.00464  -3.07395
   D33       -0.95159  -0.00007  -0.00011   0.00455   0.00232  -0.94927
   D34        3.11356  -0.00004   0.00010  -0.00228   0.00027   3.11382
   D35       -1.10972   0.00003   0.00012   0.00079   0.00336  -1.10636
   D36        1.01728  -0.00002   0.00009  -0.00150   0.00104   1.01832
   D37        0.97910   0.00015   0.00013   0.00460   0.00466   0.98376
   D38        3.03901   0.00022   0.00016   0.00766   0.00776   3.04676
   D39       -1.11718   0.00017   0.00013   0.00537   0.00544  -1.11174
   D40       -0.26806   0.00076  -0.00053   0.01431   0.01420  -0.25386
   D41       -2.23403   0.00058  -0.00039   0.00892   0.00925  -2.22478
   D42        2.05555   0.00084  -0.00027   0.00838   0.00477   2.06032
   D43        1.84113   0.00051   0.00062   0.01693   0.01594   1.85707
   D44       -1.27037   0.00009   0.00026   0.00852   0.00921  -1.26116
   D45       -2.35776   0.00053   0.00065   0.02211   0.02099  -2.33677
   D46        0.81393   0.00011   0.00029   0.01371   0.01426   0.82819
   D47       -0.66335   0.00052   0.00057   0.02114   0.02278  -0.64057
   D48        2.50834   0.00010   0.00021   0.01273   0.01606   2.52439
   D49       -0.16586   0.00016   0.00055   0.01819   0.01788  -0.14799
   D50        3.00583  -0.00026   0.00019   0.00978   0.01115   3.01698
   D51        0.39773   0.00005  -0.00050   0.01064   0.00848   0.40621
   D52       -1.74826   0.00003   0.00002  -0.01810  -0.02123  -1.76949
   D53       -1.71449  -0.00008  -0.00049   0.00658   0.00436  -1.71014
   D54        2.42270  -0.00011   0.00003  -0.02216  -0.02535   2.39735
   D55        2.37505   0.00031  -0.00037   0.00991   0.00382   2.37887
   D56        0.22906   0.00029   0.00015  -0.01883  -0.02589   0.20317
   D57        0.01346  -0.00038  -0.00096  -0.00297   0.00408   0.01753
   D58        3.12519   0.00003  -0.00061   0.00534   0.01072   3.13591
   D59        2.03228  -0.00251  -0.00805  -0.12198  -0.13614   1.89614
   D60        0.09782   0.00041   0.00077  -0.00773  -0.01608   0.08174
   D61        0.14621  -0.00154  -0.00305  -0.53992  -0.52811  -0.38190
   D62       -0.07470   0.00034   0.00026   0.01703   0.01632  -0.05839
   D63        3.09624  -0.00006  -0.00010   0.00895   0.00982   3.10606
   D64       -0.18695  -0.00021  -0.00044   0.01561   0.02360  -0.16335
   D65        2.95889  -0.00021  -0.00076  -0.02710  -0.05315   2.90574
   D66        1.93301   0.00042  -0.00010   0.01291   0.02461   1.95762
   D67       -1.20434   0.00042  -0.00042  -0.02979  -0.05214  -1.25648
   D68       -2.38882   0.00065   0.00001   0.00598   0.01757  -2.37125
   D69        0.75702   0.00065  -0.00031  -0.03673  -0.05918   0.69783
         Item               Value     Threshold  Converged?
 Maximum Force            0.029483     0.000450     NO 
 RMS     Force            0.004213     0.000300     NO 
 Maximum Displacement     1.190412     0.001800     NO 
 RMS     Displacement     0.236222     0.001200     NO 
 Predicted change in Energy=-3.933989D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 17:30:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.633693    0.648608    2.132941
      2          6           0       -3.933476    0.872927    1.363748
      3          1           0       -2.345803   -0.398300    2.156358
      4          1           0       -2.761869    0.956124    3.165859
      5          1           0       -1.811588    1.212939    1.701232
      6          6           0       -3.810163    0.548171   -0.119733
      7          8           0       -4.082441    1.349976   -0.978025
      8          8           0       -3.359203   -0.640509   -0.449908
      9          1           0       -3.170147   -1.208313    0.296723
     10          7           0       -4.435991    2.253631    1.484989
     11          1           0       -4.719669    0.230356    1.754817
     12          1           0       -4.836511    2.375071    2.404413
     13          1           0       -3.676251    2.917488    1.398825
     14          1           0       -7.255458    5.096505   -2.180703
     15          6           0       -6.519421    4.343665   -2.461879
     16          1           0       -7.398322    3.898885   -4.368811
     17          1           0       -6.259959    5.213588   -4.449232
     18          6           0       -6.446844    4.249793   -3.983655
     19          1           0       -6.720745    2.286905   -2.431228
     20          8           0       -4.762575    4.220335   -0.843949
     21          6           0       -5.214722    4.792971   -1.816040
     22          7           0       -6.895874    3.078159   -1.825777
     23          1           0       -7.880163    3.040457   -1.599849
     24          8           0       -4.579659    5.825710   -2.293923
     25          1           0       -5.668504    3.560335   -4.299486
     26          1           0       -4.979830    6.204564   -3.077645
     27         29           0       -5.811817    2.616939   -0.140394
     28         17           0       -7.229252    1.025927    0.452049
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526896   0.000000
     3  H    1.086022   2.182877   0.000000
     4  H    1.085318   2.151090   1.739732   0.000000
     5  H    1.086600   2.175296   1.757446   1.764687   0.000000
     6  C    2.543365   1.523610   2.867184   3.472817   2.784265
     7  O    3.502699   2.394508   3.987071   4.367013   3.514822
     8  O    2.976457   2.430973   2.806825   3.997476   3.233850
     9  H    2.666014   2.460238   2.189499   3.617101   3.111397
    10  N    2.498844   1.474302   3.442726   2.703985   2.831482
    11  H    2.160834   1.088085   2.488309   2.520071   3.070061
    12  H    2.811899   2.038356   3.735872   2.626281   3.315897
    13  H    2.602628   2.060977   3.652177   2.793825   2.544387
    14  H    7.729943   6.437182   8.550303   8.119164   7.732220
    15  C    7.061494   5.776553   7.825179   7.567435   7.021156
    16  H    8.691304   7.350089   9.304384   9.323507   8.675905
    17  H    8.792829   7.618701   9.510400   9.399588   8.580291
    18  C    8.057382   6.805510   8.724853   8.691539   7.938893
    19  H    6.341897   4.916305   6.884504   6.983629   6.506186
    20  O    5.113829   4.094688   6.014517   5.544047   4.922469
    21  C    6.279483   5.207628   7.138622   6.749607   6.063757
    22  N    6.303995   4.879746   6.974691   6.819785   6.462879
    23  H    6.868778   5.390494   7.520856   7.297489   7.145947
    24  O    7.084229   6.190814   7.970785   7.538333   6.700832
    25  H    7.685333   6.504207   8.269767   8.423884   7.509640
    26  H    7.970145   7.017634   8.827837   8.452622   7.602088
    27  Cu   4.375255   2.971900   5.136146   4.794977   4.622190
    28  Cl   4.907843   3.422972   5.364807   5.227537   5.562959
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.205692   0.000000
     8  O    1.313523   2.182662   0.000000
     9  H    1.915279   3.000351   0.956870   0.000000
    10  N    2.423919   2.647268   3.644084   3.872905   0.000000
    11  H    2.107639   3.021264   2.733146   2.568429   2.060806
    12  H    3.280589   3.613908   4.407189   4.478813   1.010201
    13  H    2.817377   2.876021   4.022149   4.300349   1.012589
    14  H    6.066712   5.054795   7.147712   7.910634   5.428501
    15  C    5.218381   4.135561   6.235143   7.046416   4.928153
    16  H    6.492829   5.384183   7.230379   8.107289   6.763818
    17  H    6.819983   5.631905   7.660250   8.562233   6.877730
    18  C    5.965231   4.799286   6.777607   7.671330   6.159079
    19  H    4.103376   3.154407   4.878048   5.680230   4.534089
    20  O    3.862170   2.952883   5.074695   5.771237   3.065702
    21  C    4.782109   3.720019   5.901862   6.682773   4.236916
    22  N    4.339705   3.408915   5.313149   6.062994   4.206191
    23  H    4.996712   4.203223   5.942303   6.620671   4.690164
    24  O    5.759483   4.691589   6.833879   7.627297   5.201977
    25  H    5.476942   4.293412   6.148107   7.078625   6.056955
    26  H    6.489387   5.364768   7.509092   8.343384   6.059972
    27  Cu   2.878688   2.301643   4.089265   4.669266   2.160269
    28  Cl   3.499335   3.471676   4.309038   4.635977   3.221262
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.243976   0.000000
    13  H    2.904502   1.628382   0.000000
    14  H    6.752625   5.854981   5.511067   0.000000
    15  C    6.159460   5.512563   5.002263   1.089761   0.000000
    16  H    7.624441   7.400098   6.934160   2.498503   2.146318
    17  H    8.105265   7.553531   6.793187   2.480111   2.184869
    18  C    7.215890   6.849465   6.198573   2.149747   1.526394
    19  H    5.075104   5.190524   4.933142   2.870981   2.066817
    20  O    4.761864   3.736619   2.812035   2.961258   2.391530
    21  C    5.814942   4.878679   4.027366   2.095165   1.523556
    22  N    5.066212   4.757081   4.559588   2.080623   1.465554
    23  H    5.398071   5.073526   5.165272   2.225978   2.071972
    24  O    6.907959   5.835002   4.786470   2.775691   2.446905
    25  H    6.974499   6.858522   6.070673   3.060634   2.171281
    26  H    7.688403   6.688686   5.704644   2.685291   2.492479
    27  Cu   3.237344   2.736013   2.649560   3.520682   2.978519
    28  Cl   2.937370   3.370034   4.134997   4.847853   4.472385
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740913   0.000000
    18  C    1.084800   1.086549   0.000000
    19  H    2.609945   3.584708   2.517534   0.000000
    20  O    4.413064   4.028247   3.563058   3.176796   0.000000
    21  C    3.476224   2.864112   2.551808   2.987796   1.215446
    22  N    2.719019   3.441940   2.496155   1.011595   2.611420
    23  H    2.938745   3.932752   3.033056   1.613469   3.418018
    24  O    3.995331   2.800617   2.970705   4.138387   2.170971
    25  H    1.763999   1.762240   1.086699   2.493836   3.632773
    26  H    3.582229   2.121796   2.606553   4.335515   2.995624
    27  Cu   4.694666   5.050692   4.223757   2.486563   2.041268
    28  Cl   5.614549   6.519093   5.539038   3.187779   4.238908
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.401446   0.000000
    23  H    3.197282   1.010589   0.000000
    24  O    1.303161   3.623955   4.374094   0.000000
    25  H    2.809415   2.803241   3.528420   3.215554   0.000000
    26  H    1.907726   3.874636   4.539536   0.958064   2.993178
    27  Cu   2.810591   2.056312   2.566599   4.056120   4.267151
    28  Cl   4.836649   3.084038   2.948271   6.131772   5.606803
                   26         27         28
    26  H    0.000000
    27  Cu   4.710700   0.000000
    28  Cl   6.658598   2.211658   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.67D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.821849    1.487390   -0.506273
      2          6           0       -2.726595    0.446490   -0.286364
      3          1           0       -4.668529    1.339142    0.157505
      4          1           0       -4.205774    1.406599   -1.518196
      5          1           0       -3.449659    2.496957   -0.354783
      6          6           0       -2.072171    0.552629    1.085441
      7          8           0       -0.881670    0.686892    1.220993
      8          8           0       -2.855014    0.526971    2.139879
      9          1           0       -3.783268    0.417182    1.935202
     10          7           0       -1.661356    0.517090   -1.303147
     11          1           0       -3.140730   -0.557521   -0.352576
     12          1           0       -2.008104    0.123009   -2.166264
     13          1           0       -1.413050    1.480459   -1.491825
     14          1           0        3.602940   -0.655549   -0.686118
     15          6           0        2.992854   -0.253154    0.122246
     16          1           0        4.181665   -1.078175    1.707412
     17          1           0        4.746616    0.486729    1.194881
     18          6           0        3.850144   -0.099944    1.375825
     19          1           0        1.610079   -1.246004    1.294387
     20          8           0        1.277549    1.177329   -0.732660
     21          6           0        2.442671    1.066192   -0.404868
     22          7           0        1.846624   -1.145608    0.315974
     23          1           0        2.027388   -2.080775   -0.021780
     24          8           0        3.236513    2.091615   -0.533524
     25          1           0        3.290921    0.368865    2.181059
     26          1           0        4.130682    1.936903   -0.226258
     27         29           0        0.091344   -0.469572   -0.514920
     28         17           0       -0.886845   -2.440040   -0.287252
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7884555      0.3330411      0.2946801
 Leave Link  202 at Thu Jul 22 17:30:29 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.4936111979 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 17:30:29 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.88D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.68D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 17:30:30 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 17:30:30 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998333   -0.056707    0.000522    0.010729 Ang=  -6.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7539 S= 0.5020
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04869889530    
 Leave Link  401 at Thu Jul 22 17:30:33 2021, MaxMem=  4294967296 cpu:        39.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.28173138087    
 DIIS: error= 1.45D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.28173138087     IErMin= 1 ErrMin= 1.45D-02
 ErrMax= 1.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-01 BMatP= 7.32D-01
 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.71D-02 MaxDP=1.03D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.54D-02    CP:  1.41D+00
 E= -2745.18012954627     Delta-E=        2.101601834597 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.31D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.28173138087     IErMin= 1 ErrMin= 1.45D-02
 ErrMax= 7.31D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D+01 BMatP= 7.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.970D+00 0.304D-01
 Coeff:      0.970D+00 0.304D-01
 Gap=    -0.064 Goal=   None    Shift=    0.000
 Gap=     0.430 Goal=   None    Shift=    0.000
 RMSDP=1.37D-01 MaxDP=1.84D+01 DE= 2.10D+00 OVMax= 4.34D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.33D-02    CP:  1.02D+00  4.17D-02
 E= -2747.46798346027     Delta-E=       -2.287853914000 Rises=F Damp=F
 DIIS: error= 6.28D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.46798346027     IErMin= 3 ErrMin= 6.28D-03
 ErrMax= 6.28D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-01 BMatP= 7.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-01 0.612D-01 0.972D+00
 Coeff:     -0.335D-01 0.612D-01 0.972D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=4.48D-03 MaxDP=5.58D-01 DE=-2.29D+00 OVMax= 2.50D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.97D-03    CP:  9.93D-01  5.82D-02  8.83D-01
 E= -2747.48513209824     Delta-E=       -0.017148637966 Rises=F Damp=F
 DIIS: error= 9.27D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48513209824     IErMin= 4 ErrMin= 9.27D-04
 ErrMax= 9.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.03D-03 BMatP= 1.13D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-01 0.928D-02 0.187D+00 0.832D+00
 Coeff:     -0.286D-01 0.928D-02 0.187D+00 0.832D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.23D-03 MaxDP=2.94D-01 DE=-1.71D-02 OVMax= 1.09D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.05D-03    CP:  9.76D-01  5.44D-02  8.22D-01  1.11D+00
 E= -2747.48619577488     Delta-E=       -0.001063676644 Rises=F Damp=F
 DIIS: error= 5.72D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48619577488     IErMin= 5 ErrMin= 5.72D-04
 ErrMax= 5.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-03 BMatP= 6.03D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-01-0.151D-02 0.316D-01 0.421D+00 0.559D+00
 Coeff:     -0.100D-01-0.151D-02 0.316D-01 0.421D+00 0.559D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.83D-04 MaxDP=7.96D-02 DE=-1.06D-03 OVMax= 5.14D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.00D-04    CP:  9.80D-01  5.27D-02  8.25D-01  1.09D+00  8.56D-01
 E= -2747.48683974728     Delta-E=       -0.000643972394 Rises=F Damp=F
 DIIS: error= 1.47D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48683974728     IErMin= 6 ErrMin= 1.47D-04
 ErrMax= 1.47D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-04 BMatP= 3.42D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-02-0.152D-02 0.117D-01 0.658D-01 0.143D+00 0.785D+00
 Coeff:     -0.358D-02-0.152D-02 0.117D-01 0.658D-01 0.143D+00 0.785D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.34D-04 MaxDP=5.22D-02 DE=-6.44D-04 OVMax= 2.96D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  9.82D-01  5.26D-02  8.34D-01  1.06D+00  7.79D-01
                    CP:  1.17D+00
 E= -2747.48691584475     Delta-E=       -0.000076097474 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48691584475     IErMin= 7 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-05 BMatP= 2.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-03-0.335D-03 0.596D-02-0.654D-01-0.827D-01 0.318D+00
 Coeff-Com:  0.825D+00
 Coeff:     -0.349D-03-0.335D-03 0.596D-02-0.654D-01-0.827D-01 0.318D+00
 Coeff:      0.825D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=2.57D-02 DE=-7.61D-05 OVMax= 3.34D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.69D-05    CP:  9.82D-01  5.26D-02  8.39D-01  1.03D+00  7.56D-01
                    CP:  1.36D+00  1.38D+00
 E= -2747.48695707166     Delta-E=       -0.000041226907 Rises=F Damp=F
 DIIS: error= 8.96D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48695707166     IErMin= 8 ErrMin= 8.96D-05
 ErrMax= 8.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-05 BMatP= 7.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-03 0.611D-04-0.114D-03-0.329D-01-0.533D-01-0.232D-01
 Coeff-Com:  0.314D+00 0.795D+00
 Coeff:      0.455D-03 0.611D-04-0.114D-03-0.329D-01-0.533D-01-0.232D-01
 Coeff:      0.314D+00 0.795D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=9.03D-05 MaxDP=1.67D-02 DE=-4.12D-05 OVMax= 2.85D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.03D-05    CP:  9.82D-01  5.29D-02  8.39D-01  1.03D+00  7.58D-01
                    CP:  1.44D+00  1.61D+00  1.52D+00
 E= -2747.48697846062     Delta-E=       -0.000021388963 Rises=F Damp=F
 DIIS: error= 7.94D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48697846062     IErMin= 9 ErrMin= 7.94D-05
 ErrMax= 7.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-05 BMatP= 1.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03 0.105D-03-0.153D-02 0.144D-01 0.152D-01-0.109D+00
 Coeff-Com: -0.234D+00 0.181D+00 0.113D+01
 Coeff:      0.216D-03 0.105D-03-0.153D-02 0.144D-01 0.152D-01-0.109D+00
 Coeff:     -0.234D+00 0.181D+00 0.113D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=9.57D-05 MaxDP=1.36D-02 DE=-2.14D-05 OVMax= 3.90D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.03D-05    CP:  9.82D-01  5.34D-02  8.39D-01  1.02D+00  7.56D-01
                    CP:  1.52D+00  1.89D+00  2.06D+00  1.72D+00
 E= -2747.48700036001     Delta-E=       -0.000021899394 Rises=F Damp=F
 DIIS: error= 6.69D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48700036001     IErMin=10 ErrMin= 6.69D-05
 ErrMax= 6.69D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.15D-06 BMatP= 1.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-03-0.633D-04 0.204D-02 0.126D-01 0.229D-01 0.415D-01
 Coeff-Com: -0.171D+00-0.630D+00-0.271D+00 0.199D+01
 Coeff:     -0.326D-03-0.633D-04 0.204D-02 0.126D-01 0.229D-01 0.415D-01
 Coeff:     -0.171D+00-0.630D+00-0.271D+00 0.199D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=2.17D-02 DE=-2.19D-05 OVMax= 7.34D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.57D-05    CP:  9.82D-01  5.44D-02  8.40D-01  1.00D+00  7.54D-01
                    CP:  1.61D+00  2.29D+00  2.85D+00  2.95D+00  2.69D+00
 E= -2747.48702800029     Delta-E=       -0.000027640272 Rises=F Damp=F
 DIIS: error= 3.93D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48702800029     IErMin=11 ErrMin= 3.93D-05
 ErrMax= 3.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-06 BMatP= 6.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03-0.672D-04 0.487D-03-0.959D-03 0.573D-02 0.811D-01
 Coeff-Com:  0.888D-01-0.372D+00-0.784D+00 0.792D+00 0.119D+01
 Coeff:     -0.230D-03-0.672D-04 0.487D-03-0.959D-03 0.573D-02 0.811D-01
 Coeff:      0.888D-01-0.372D+00-0.784D+00 0.792D+00 0.119D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=8.47D-05 MaxDP=1.24D-02 DE=-2.76D-05 OVMax= 5.71D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.45D-05    CP:  9.82D-01  5.50D-02  8.40D-01  9.99D-01  7.56D-01
                    CP:  1.62D+00  2.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00
 E= -2747.48703963324     Delta-E=       -0.000011632951 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48703963324     IErMin=12 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-06 BMatP= 3.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-04-0.974D-05-0.211D-02-0.352D-02-0.153D-02 0.269D-01
 Coeff-Com:  0.134D+00 0.847D-01-0.317D+00-0.476D+00 0.601D+00 0.953D+00
 Coeff:      0.548D-04-0.974D-05-0.211D-02-0.352D-02-0.153D-02 0.269D-01
 Coeff:      0.134D+00 0.847D-01-0.317D+00-0.476D+00 0.601D+00 0.953D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.69D-05 MaxDP=5.48D-03 DE=-1.16D-05 OVMax= 3.25D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.10D-05    CP:  9.82D-01  5.53D-02  8.40D-01  1.00D+00  7.57D-01
                    CP:  1.59D+00  2.53D+00  2.98D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.51D+00
 E= -2747.48704274970     Delta-E=       -0.000003116461 Rises=F Damp=F
 DIIS: error= 8.86D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48704274970     IErMin=13 ErrMin= 8.86D-06
 ErrMax= 8.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-07 BMatP= 1.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-03 0.184D-04-0.149D-02-0.876D-03-0.812D-03-0.855D-02
 Coeff-Com:  0.279D-01 0.118D+00 0.575D-01-0.328D+00-0.125D+00 0.331D+00
 Coeff-Com:  0.931D+00
 Coeff:      0.129D-03 0.184D-04-0.149D-02-0.876D-03-0.812D-03-0.855D-02
 Coeff:      0.279D-01 0.118D+00 0.575D-01-0.328D+00-0.125D+00 0.331D+00
 Coeff:      0.931D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.99D-05 MaxDP=3.43D-03 DE=-3.12D-06 OVMax= 1.29D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.82D-01  5.53D-02  8.40D-01  1.00D+00  7.57D-01
                    CP:  1.57D+00  2.50D+00  2.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00  1.59D+00
 E= -2747.48704325777     Delta-E=       -0.000000508076 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48704325777     IErMin=14 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.80D-08 BMatP= 3.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-04 0.857D-05-0.123D-03 0.520D-03 0.689D-03-0.509D-02
 Coeff-Com: -0.208D-01-0.253D-02 0.583D-01 0.746D-01-0.175D+00-0.168D+00
 Coeff-Com:  0.287D+00 0.950D+00
 Coeff:      0.362D-04 0.857D-05-0.123D-03 0.520D-03 0.689D-03-0.509D-02
 Coeff:     -0.208D-01-0.253D-02 0.583D-01 0.746D-01-0.175D+00-0.168D+00
 Coeff:      0.287D+00 0.950D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=2.78D-03 DE=-5.08D-07 OVMax= 4.62D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.28D-06    CP:  9.82D-01  5.53D-02  8.40D-01  1.00D+00  7.57D-01
                    CP:  1.55D+00  2.47D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00  1.93D+00  1.55D+00
 E= -2747.48704335029     Delta-E=       -0.000000092520 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48704335029     IErMin=15 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-08 BMatP= 8.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04-0.116D-05 0.262D-03 0.328D-03 0.495D-03 0.608D-03
 Coeff-Com: -0.121D-01-0.321D-01-0.325D-04 0.110D+00-0.264D-01-0.138D+00
 Coeff-Com: -0.115D+00 0.317D+00 0.894D+00
 Coeff:     -0.109D-04-0.116D-05 0.262D-03 0.328D-03 0.495D-03 0.608D-03
 Coeff:     -0.121D-01-0.321D-01-0.325D-04 0.110D+00-0.264D-01-0.138D+00
 Coeff:     -0.115D+00 0.317D+00 0.894D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=8.98D-06 MaxDP=1.21D-03 DE=-9.25D-08 OVMax= 1.84D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  9.82D-01  5.52D-02  8.40D-01  1.01D+00  7.57D-01
                    CP:  1.54D+00  2.46D+00  2.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  2.07D+00  1.77D+00  1.61D+00
 E= -2747.48704337945     Delta-E=       -0.000000029162 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48704337945     IErMin=16 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.09D-09 BMatP= 2.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.836D-05-0.149D-05 0.577D-04-0.174D-03-0.276D-03 0.906D-03
 Coeff-Com:  0.452D-02 0.881D-03-0.108D-01-0.174D-01 0.341D-01 0.362D-01
 Coeff-Com: -0.491D-01-0.189D+00-0.220D-01 0.121D+01
 Coeff:     -0.836D-05-0.149D-05 0.577D-04-0.174D-03-0.276D-03 0.906D-03
 Coeff:      0.452D-02 0.881D-03-0.108D-01-0.174D-01 0.341D-01 0.362D-01
 Coeff:     -0.491D-01-0.189D+00-0.220D-01 0.121D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.71D-06 MaxDP=8.04D-04 DE=-2.92D-08 OVMax= 1.08D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  9.82D-01  5.52D-02  8.40D-01  1.01D+00  7.57D-01
                    CP:  1.54D+00  2.46D+00  2.60D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00  2.14D+00  1.84D+00  1.84D+00
                    CP:  1.72D+00
 E= -2747.48704340003     Delta-E=       -0.000000020575 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48704340003     IErMin=17 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.15D-09 BMatP= 9.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D-05-0.448D-06-0.215D-03-0.128D-03-0.228D-03-0.575D-03
 Coeff-Com:  0.842D-02 0.255D-01 0.266D-02-0.860D-01 0.199D-01 0.102D+00
 Coeff-Com:  0.811D-01-0.245D+00-0.702D+00-0.844D-02 0.180D+01
 Coeff:      0.613D-05-0.448D-06-0.215D-03-0.128D-03-0.228D-03-0.575D-03
 Coeff:      0.842D-02 0.255D-01 0.266D-02-0.860D-01 0.199D-01 0.102D+00
 Coeff:      0.811D-01-0.245D+00-0.702D+00-0.844D-02 0.180D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=4.90D-04 DE=-2.06D-08 OVMax= 1.93D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.82D-01  5.53D-02  8.40D-01  1.01D+00  7.57D-01
                    CP:  1.54D+00  2.46D+00  2.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.72D+00  2.21D+00  1.94D+00  2.16D+00
                    CP:  2.75D+00  2.26D+00
 E= -2747.48704342766     Delta-E=       -0.000000027632 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48704342766     IErMin=18 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-09 BMatP= 6.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.826D-05 0.106D-05-0.867D-04 0.661D-04 0.102D-03-0.826D-03
 Coeff-Com: -0.187D-02 0.535D-02 0.853D-02-0.629D-02-0.204D-01-0.587D-02
 Coeff-Com:  0.544D-01 0.107D+00-0.109D+00-0.997D+00 0.348D+00 0.162D+01
 Coeff:      0.826D-05 0.106D-05-0.867D-04 0.661D-04 0.102D-03-0.826D-03
 Coeff:     -0.187D-02 0.535D-02 0.853D-02-0.629D-02-0.204D-01-0.587D-02
 Coeff:      0.544D-01 0.107D+00-0.109D+00-0.997D+00 0.348D+00 0.162D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.02D-06 MaxDP=6.44D-04 DE=-2.76D-08 OVMax= 2.19D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  9.82D-01  5.53D-02  8.40D-01  1.01D+00  7.56D-01
                    CP:  1.54D+00  2.47D+00  2.60D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00  2.24D+00  1.97D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  2.11D+00
 E= -2747.48704344433     Delta-E=       -0.000000016664 Rises=F Damp=F
 DIIS: error= 6.29D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48704344433     IErMin=19 ErrMin= 6.29D-07
 ErrMax= 6.29D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.05D-10 BMatP= 2.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-05 0.116D-06 0.754D-04 0.206D-04 0.489D-04 0.179D-03
 Coeff-Com: -0.326D-02-0.861D-02-0.344D-03 0.297D-01-0.834D-02-0.362D-01
 Coeff-Com: -0.238D-01 0.104D+00 0.249D+00-0.114D+00-0.631D+00 0.175D+00
 Coeff-Com:  0.127D+01
 Coeff:     -0.116D-05 0.116D-06 0.754D-04 0.206D-04 0.489D-04 0.179D-03
 Coeff:     -0.326D-02-0.861D-02-0.344D-03 0.297D-01-0.834D-02-0.362D-01
 Coeff:     -0.238D-01 0.104D+00 0.249D+00-0.114D+00-0.631D+00 0.175D+00
 Coeff:      0.127D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.08D-06 MaxDP=5.38D-04 DE=-1.67D-08 OVMax= 1.00D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.44D-07    CP:  9.82D-01  5.53D-02  8.40D-01  1.01D+00  7.56D-01
                    CP:  1.54D+00  2.47D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.79D+00  2.25D+00  1.96D+00  2.26D+00
                    CP:  3.00D+00  3.00D+00  2.58D+00  1.71D+00
 E= -2747.48704344702     Delta-E=       -0.000000002697 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48704344702     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-10 BMatP= 6.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-05-0.145D-06 0.322D-04-0.853D-05-0.704D-05 0.178D-03
 Coeff-Com: -0.399D-03-0.290D-02-0.148D-02 0.820D-02 0.122D-02-0.816D-02
 Coeff-Com: -0.149D-01 0.705D-02 0.767D-01 0.141D+00-0.219D+00-0.220D+00
 Coeff-Com:  0.339D+00 0.894D+00
 Coeff:     -0.152D-05-0.145D-06 0.322D-04-0.853D-05-0.704D-05 0.178D-03
 Coeff:     -0.399D-03-0.290D-02-0.148D-02 0.820D-02 0.122D-02-0.816D-02
 Coeff:     -0.149D-01 0.705D-02 0.767D-01 0.141D+00-0.219D+00-0.220D+00
 Coeff:      0.339D+00 0.894D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.09D-07 MaxDP=1.03D-04 DE=-2.70D-09 OVMax= 1.82D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48704344694     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48704344702     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.66D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-06-0.520D-05-0.634D-05-0.130D-04 0.154D-04 0.503D-03
 Coeff-Com:  0.859D-03-0.346D-03-0.346D-02 0.189D-02 0.491D-02 0.764D-03
 Coeff-Com: -0.186D-01-0.283D-01 0.656D-01 0.636D-01-0.995D-01-0.163D+00
 Coeff-Com:  0.231D+00 0.944D+00
 Coeff:     -0.177D-06-0.520D-05-0.634D-05-0.130D-04 0.154D-04 0.503D-03
 Coeff:      0.859D-03-0.346D-03-0.346D-02 0.189D-02 0.491D-02 0.764D-03
 Coeff:     -0.186D-01-0.283D-01 0.656D-01 0.636D-01-0.995D-01-0.163D+00
 Coeff:      0.231D+00 0.944D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.03D-07 MaxDP=2.68D-05 DE= 7.91D-11 OVMax= 4.25D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.00D+00
 E= -2747.48704344696     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 9.74D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48704344702     IErMin=20 ErrMin= 9.74D-08
 ErrMax= 9.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-11 BMatP= 3.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04 0.895D-05 0.101D-04-0.302D-04 0.192D-03 0.977D-03
 Coeff-Com:  0.295D-03-0.292D-02 0.950D-04 0.321D-02 0.409D-02-0.635D-02
 Coeff-Com: -0.294D-01-0.271D-01 0.817D-01 0.464D-01-0.149D+00-0.235D+00
 Coeff-Com:  0.221D+00 0.109D+01
 Coeff:     -0.111D-04 0.895D-05 0.101D-04-0.302D-04 0.192D-03 0.977D-03
 Coeff:      0.295D-03-0.292D-02 0.950D-04 0.321D-02 0.409D-02-0.635D-02
 Coeff:     -0.294D-01-0.271D-01 0.817D-01 0.464D-01-0.149D+00-0.235D+00
 Coeff:      0.221D+00 0.109D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=7.29D-05 DE=-1.27D-11 OVMax= 3.69D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.00D+00  2.23D+00
 E= -2747.48704344706     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 7.78D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48704344706     IErMin=20 ErrMin= 7.78D-08
 ErrMax= 7.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-11 BMatP= 1.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-05 0.937D-05 0.208D-05-0.176D-03-0.302D-03 0.422D-04
 Coeff-Com:  0.120D-02-0.679D-03-0.176D-02 0.673D-03 0.835D-02 0.848D-02
 Coeff-Com: -0.389D-01-0.216D-01 0.643D-01 0.653D-01-0.166D+00-0.498D+00
 Coeff-Com:  0.840D-01 0.150D+01
 Coeff:      0.323D-05 0.937D-05 0.208D-05-0.176D-03-0.302D-03 0.422D-04
 Coeff:      0.120D-02-0.679D-03-0.176D-02 0.673D-03 0.835D-02 0.848D-02
 Coeff:     -0.389D-01-0.216D-01 0.643D-01 0.653D-01-0.166D+00-0.498D+00
 Coeff:      0.840D-01 0.150D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.82D-07 MaxDP=6.27D-05 DE=-1.02D-10 OVMax= 5.05D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  3.00D+00  2.24D+00
 E= -2747.48704344702     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 5.72D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48704344706     IErMin=20 ErrMin= 5.72D-08
 ErrMax= 5.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.84D-12 BMatP= 1.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.660D-07-0.242D-04-0.271D-04-0.169D-04 0.100D-03-0.356D-05
 Coeff-Com: -0.834D-04-0.132D-03 0.293D-03 0.146D-02 0.253D-02-0.378D-03
 Coeff-Com: -0.128D-01-0.106D-02 0.359D-01 0.432D-01-0.124D+00-0.380D+00
 Coeff-Com:  0.193D+00 0.124D+01
 Coeff:     -0.660D-07-0.242D-04-0.271D-04-0.169D-04 0.100D-03-0.356D-05
 Coeff:     -0.834D-04-0.132D-03 0.293D-03 0.146D-02 0.253D-02-0.378D-03
 Coeff:     -0.128D-01-0.106D-02 0.359D-01 0.432D-01-0.124D+00-0.380D+00
 Coeff:      0.193D+00 0.124D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=4.37D-05 DE= 3.82D-11 OVMax= 3.70D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.00D+00  3.00D+00  2.97D+00  2.12D+00
 E= -2747.48704344713     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 3.92D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48704344713     IErMin=20 ErrMin= 3.92D-08
 ErrMax= 3.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-12 BMatP= 4.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-05 0.773D-04 0.151D-03 0.148D-04-0.682D-03 0.413D-03
 Coeff-Com:  0.981D-03-0.534D-03-0.461D-02-0.450D-02 0.237D-01 0.105D-01
 Coeff-Com: -0.394D-01-0.340D-01 0.113D+00 0.288D+00-0.127D+00-0.901D+00
 Coeff-Com:  0.207D+00 0.147D+01
 Coeff:     -0.282D-05 0.773D-04 0.151D-03 0.148D-04-0.682D-03 0.413D-03
 Coeff:      0.981D-03-0.534D-03-0.461D-02-0.450D-02 0.237D-01 0.105D-01
 Coeff:     -0.394D-01-0.340D-01 0.113D+00 0.288D+00-0.127D+00-0.901D+00
 Coeff:      0.207D+00 0.147D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=4.80D-05 DE=-1.07D-10 OVMax= 3.78D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2747.48704344703     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48704344713     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-12 BMatP= 2.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-04 0.887D-04 0.371D-05-0.222D-03 0.144D-03 0.280D-03
 Coeff-Com: -0.634D-03-0.254D-02-0.211D-02 0.116D-01 0.777D-02-0.167D-01
 Coeff-Com: -0.281D-01 0.283D-01 0.173D+00 0.117D+00-0.432D+00-0.509D+00
 Coeff-Com:  0.505D+00 0.115D+01
 Coeff:      0.348D-04 0.887D-04 0.371D-05-0.222D-03 0.144D-03 0.280D-03
 Coeff:     -0.634D-03-0.254D-02-0.211D-02 0.116D-01 0.777D-02-0.167D-01
 Coeff:     -0.281D-01 0.283D-01 0.173D+00 0.117D+00-0.432D+00-0.509D+00
 Coeff:      0.505D+00 0.115D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=3.09D-05 DE= 1.01D-10 OVMax= 2.52D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.74D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.86D+00
 E= -2747.48704344711     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48704344713     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-05-0.634D-04 0.690D-04-0.310D-04-0.644D-04 0.359D-03
 Coeff-Com:  0.104D-02 0.510D-03-0.781D-02-0.158D-02 0.136D-01 0.830D-02
 Coeff-Com: -0.466D-01-0.985D-01 0.865D-01 0.341D+00-0.184D+00-0.643D+00
 Coeff-Com:  0.180D+00 0.135D+01
 Coeff:     -0.588D-05-0.634D-04 0.690D-04-0.310D-04-0.644D-04 0.359D-03
 Coeff:      0.104D-02 0.510D-03-0.781D-02-0.158D-02 0.136D-01 0.830D-02
 Coeff:     -0.466D-01-0.985D-01 0.865D-01 0.341D+00-0.184D+00-0.643D+00
 Coeff:      0.180D+00 0.135D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=9.60D-08 MaxDP=1.61D-05 DE=-8.00D-11 OVMax= 1.63D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00  1.58D+00
 E= -2747.48704344710     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 4.59D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.48704344713     IErMin=20 ErrMin= 4.59D-09
 ErrMax= 4.59D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.33D-14 BMatP= 3.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.131D-04-0.416D-04-0.253D-04 0.278D-03 0.650D-03
 Coeff-Com: -0.445D-04-0.489D-02 0.152D-03 0.728D-02 0.393D-02-0.203D-01
 Coeff-Com: -0.488D-01 0.202D-01 0.150D+00 0.773D-02-0.242D+00-0.115D+00
 Coeff-Com:  0.331D+00 0.910D+00
 Coeff:     -0.147D-04 0.131D-04-0.416D-04-0.253D-04 0.278D-03 0.650D-03
 Coeff:     -0.445D-04-0.489D-02 0.152D-03 0.728D-02 0.393D-02-0.203D-01
 Coeff:     -0.488D-01 0.202D-01 0.150D+00 0.773D-02-0.242D+00-0.115D+00
 Coeff:      0.331D+00 0.910D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=4.13D-06 DE= 2.73D-12 OVMax= 3.15D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.67D+00  1.30D+00
 E= -2747.48704344707     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 3.54D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.48704344713     IErMin=20 ErrMin= 3.54D-09
 ErrMax= 3.54D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-14 BMatP= 6.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04 0.376D-04 0.294D-04-0.987D-04-0.258D-03-0.220D-05
 Coeff-Com:  0.172D-02 0.124D-04-0.298D-02-0.556D-03 0.969D-02 0.129D-01
 Coeff-Com: -0.233D-01-0.480D-01 0.521D-01 0.986D-01-0.692D-01-0.246D+00
 Coeff-Com:  0.221D+00 0.994D+00
 Coeff:     -0.175D-04 0.376D-04 0.294D-04-0.987D-04-0.258D-03-0.220D-05
 Coeff:      0.172D-02 0.124D-04-0.298D-02-0.556D-03 0.969D-02 0.129D-01
 Coeff:     -0.233D-01-0.480D-01 0.521D-01 0.986D-01-0.692D-01-0.246D+00
 Coeff:      0.221D+00 0.994D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.25D-09 MaxDP=6.90D-07 DE= 2.91D-11 OVMax= 1.17D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48704345     A.U. after   29 cycles
            NFock= 29  Conv=0.43D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739161880840D+03 PE=-9.647072646088D+03 EE= 2.590930110604D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Thu Jul 22 17:34:33 2021, MaxMem=  4294967296 cpu:      3844.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10682620D+03


 **** Warning!!: The largest beta MO coefficient is  0.10726657D+03

 Leave Link  801 at Thu Jul 22 17:34:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 17:34:34 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 17:34:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 17:38:52 2021, MaxMem=  4294967296 cpu:      4102.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.28D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.37D+01 6.57D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-01 1.60D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.50D-03 6.21D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.95D-05 7.45D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.81D-07 4.99D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.45D-09 4.72D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-11 6.25D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.37D-13 2.15D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.22D-15 3.13D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-16 1.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.71 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 17:56:34 2021, MaxMem=  4294967296 cpu:     16964.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 17:56:35 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 17:56:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 18:00:10 2021, MaxMem=  4294967296 cpu:      3441.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.49263201D+00 1.20779994D+00-4.87985975D-01
 Polarizability= 1.52153703D+02 2.93904296D+00 1.16071238D+02
                 4.78890419D+00-3.43335112D+00 1.02909698D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000425395   -0.000617440   -0.000192088
      2        6          -0.003674046    0.001582006    0.000240764
      3        1          -0.000014083   -0.000279712   -0.000437317
      4        1          -0.000101805    0.000253700   -0.000134128
      5        1          -0.000050064    0.000355876    0.000082901
      6        6           0.006725702   -0.000573354    0.002510517
      7        8          -0.004746945   -0.000088712   -0.001149565
      8        8          -0.000266023    0.000055802   -0.000896812
      9        1          -0.000348581   -0.000099592    0.000363928
     10        7          -0.005280266    0.001175233   -0.008958229
     11        1           0.000412909   -0.000444205   -0.000090433
     12        1          -0.001263059    0.000820340   -0.001517577
     13        1          -0.000309720   -0.000559318   -0.000150346
     14        1          -0.000242707   -0.000184132   -0.000087207
     15        6           0.000912652    0.000536683   -0.000177095
     16        1          -0.000032900    0.000030940    0.000043598
     17        1           0.000052130   -0.000012727    0.000009299
     18        6           0.000326871    0.000153669    0.000064911
     19        1           0.000475070   -0.000127374   -0.000815176
     20        8          -0.002183485    0.001252281    0.004739673
     21        6           0.000615548   -0.000909919   -0.001301229
     22        7          -0.001659273   -0.000000269    0.001330087
     23        1           0.000685544   -0.000361623    0.000229447
     24        8          -0.000158389   -0.000305741    0.000209608
     25        1          -0.000009913   -0.000005145    0.000024132
     26        1          -0.000038386    0.000074068    0.000020974
     27       29           0.009089379   -0.004703417    0.004214674
     28       17           0.000658450    0.002982083    0.001822692
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009089379 RMS     0.002136468
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 18:00:10 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.041503019 RMS     0.005754671
 Search for a local minimum.
 Step number  16 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57547D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.67D-05 DEPred=-3.93D-03 R=-6.80D-03
 Trust test=-6.80D-03 RLast= 1.15D+00 DXMaxT set to 7.50D-01
 ITU= -1  0 -1  1  1  1  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.41673.
 Iteration  1 RMS(Cart)=  0.10786871 RMS(Int)=  0.00399602
 Iteration  2 RMS(Cart)=  0.01033722 RMS(Int)=  0.00110554
 Iteration  3 RMS(Cart)=  0.00008231 RMS(Int)=  0.00110502
 Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.00110502
 ITry= 1 IFail=0 DXMaxC= 5.22D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88542  -0.00008  -0.00200   0.00000  -0.00200   2.88341
    R2        2.05228   0.00026   0.00074   0.00000   0.00074   2.05302
    R3        2.05095  -0.00004  -0.00003   0.00000  -0.00003   2.05092
    R4        2.05338   0.00011   0.00031   0.00000   0.00031   2.05368
    R5        2.87921  -0.00958   0.00140   0.00000   0.00140   2.88061
    R6        2.78603   0.00281  -0.00085   0.00000  -0.00085   2.78518
    R7        2.05618  -0.00007   0.00048   0.00000   0.00048   2.05667
    R8        2.27843  -0.00849  -0.00188   0.00000  -0.00188   2.27654
    R9        2.48220  -0.00004   0.00041   0.00000   0.00041   2.48261
   R10        4.34948  -0.00349  -0.04516   0.00000  -0.04516   4.30432
   R11        1.80822   0.00027  -0.00029   0.00000  -0.00029   1.80793
   R12        1.90900  -0.00078  -0.00025   0.00000  -0.00025   1.90875
   R13        1.91352  -0.00059  -0.00046   0.00000  -0.00046   1.91305
   R14        2.05935   0.00001   0.00021   0.00000   0.00021   2.05956
   R15        2.88447  -0.00014  -0.00017   0.00000  -0.00017   2.88429
   R16        3.90572   0.00013  -0.00236   0.00000  -0.00304   3.90268
   R17        2.87910  -0.00061   0.00319   0.00000   0.00287   2.88197
   R18        2.76950   0.00045   0.00103   0.00000   0.00140   2.77090
   R19        2.04997   0.00000  -0.00002   0.00000  -0.00002   2.04995
   R20        2.05328  -0.00001   0.00014   0.00000   0.00014   2.05342
   R21        2.05356  -0.00001  -0.00001   0.00000  -0.00001   2.05355
   R22        1.91164   0.00042   0.00168   0.00000   0.00197   1.91360
   R23        3.04901   0.00009   0.00009   0.00000   0.00028   3.04930
   R24        2.29686  -0.00016   0.00231   0.00000   0.00222   2.29908
   R25        3.85744  -0.00176  -0.01192   0.00000  -0.01166   3.84578
   R26        2.46262  -0.00036  -0.00022   0.00000  -0.00022   2.46240
   R27        1.90974  -0.00059  -0.00215   0.00000  -0.00249   1.90725
   R28        3.88587  -0.00032   0.01300   0.00000   0.01331   3.89917
   R29        1.81048   0.00003   0.00000   0.00000   0.00000   1.81048
   R30        4.17943  -0.00208  -0.00321   0.00000  -0.00321   4.17622
    A1        1.95858  -0.00031  -0.00079   0.00000  -0.00079   1.95779
    A2        1.91482  -0.00018   0.00043   0.00000   0.00043   1.91525
    A3        1.94723  -0.00009   0.00176   0.00000   0.00176   1.94899
    A4        1.85868   0.00041  -0.00316   0.00000  -0.00316   1.85552
    A5        1.88458   0.00022   0.00324   0.00000   0.00324   1.88782
    A6        1.89686  -0.00001  -0.00174   0.00000  -0.00174   1.89512
    A7        1.97174   0.00602   0.01215   0.00000   0.01213   1.98387
    A8        1.96742   0.00974   0.00131   0.00000   0.00132   1.96874
    A9        1.92544  -0.00300  -0.00136   0.00000  -0.00140   1.92404
   A10        1.88312  -0.01532  -0.00531   0.00000  -0.00525   1.87787
   A11        1.85725   0.00167  -0.00991   0.00000  -0.00991   1.84734
   A12        1.85170  -0.00003   0.00176   0.00000   0.00180   1.85350
   A13        2.13305  -0.03511  -0.00910   0.00000  -0.00895   2.12410
   A14        2.05491   0.01829   0.00703   0.00000   0.00718   2.06209
   A15        2.09486   0.01691   0.00198   0.00000   0.00213   2.09699
   A16        1.85113  -0.04150   0.03556   0.00000   0.03556   1.88669
   A17        1.99182  -0.00046  -0.00190   0.00000  -0.00190   1.98991
   A18        1.89924   0.00259   0.00286   0.00000   0.00286   1.90210
   A19        1.92970  -0.00054  -0.00120   0.00000  -0.00120   1.92850
   A20        1.87141  -0.00016   0.00292   0.00000   0.00293   1.87434
   A21        1.90905   0.00005  -0.00151   0.00000  -0.00161   1.90743
   A22        2.23680  -0.00001   0.00061   0.00000   0.00099   2.23779
   A23        1.83930   0.00011   0.00109   0.00000   0.00200   1.84130
   A24        1.88710  -0.00021  -0.00048   0.00000  -0.00064   1.88646
   A25        1.52900   0.00011  -0.00032   0.00000  -0.00021   1.52879
   A26        1.98236  -0.00021  -0.00170   0.00000  -0.00249   1.97987
   A27        1.97342   0.00028   0.00082   0.00000   0.00114   1.97456
   A28        1.95045  -0.00009   0.00083   0.00000  -0.00005   1.95041
   A29        1.86568  -0.00002   0.00188   0.00000   0.00175   1.86744
   A30        1.90939  -0.00006  -0.00049   0.00000  -0.00049   1.90890
   A31        1.96148   0.00001   0.00063   0.00000   0.00063   1.96211
   A32        1.94210  -0.00002   0.00066   0.00000   0.00066   1.94276
   A33        1.86049   0.00003  -0.00109   0.00000  -0.00109   1.85940
   A34        1.89631   0.00005   0.00018   0.00000   0.00018   1.89649
   A35        1.89130   0.00000   0.00003   0.00000   0.00003   1.89133
   A36        1.17328   0.00013   0.00401   0.00000   0.00477   1.17805
   A37        2.04262   0.00026  -0.00067   0.00000  -0.00020   2.04242
   A38        2.11607  -0.00002   0.00103   0.00000   0.00082   2.11689
   A39        2.08930   0.00009  -0.00007   0.00000   0.00006   2.08936
   A40        2.07758  -0.00007  -0.00102   0.00000  -0.00093   2.07666
   A41        1.95998   0.00043   0.00833   0.00000   0.00964   1.96962
   A42        1.99764  -0.00044  -0.00879   0.00000  -0.00873   1.98891
   A43        1.79655   0.00023   0.01331   0.00000   0.01367   1.81022
   A44        1.89849   0.00009  -0.00892   0.00000  -0.00997   1.88852
   A45        1.99304   0.00004  -0.00014   0.00000  -0.00014   1.99290
   A46        1.49145  -0.00004  -0.01265   0.00000  -0.01413   1.47732
   A47        1.75488  -0.00024  -0.01985   0.00000  -0.02332   1.73156
   A48        1.38198   0.00025   0.00394   0.00000   0.00349   1.38547
   A49        2.97904   0.00072   0.03126   0.00000   0.03198   3.01102
   A50        1.61385   0.00054   0.02037   0.00000   0.01584   1.62969
   A51        2.87343   0.00021  -0.00872   0.00000  -0.01064   2.86279
   A52        1.81440  -0.00054   0.05003   0.00000   0.04932   1.86373
    D1       -1.14312  -0.00393  -0.00245   0.00000  -0.00246  -1.14557
    D2        2.99959   0.00432  -0.00590   0.00000  -0.00588   2.99371
    D3        0.93315   0.00008  -0.00804   0.00000  -0.00805   0.92510
    D4        3.07757  -0.00412   0.00170   0.00000   0.00169   3.07926
    D5        0.93709   0.00412  -0.00175   0.00000  -0.00173   0.93535
    D6       -1.12935  -0.00012  -0.00390   0.00000  -0.00390  -1.13325
    D7        0.97450  -0.00393   0.00246   0.00000   0.00245   0.97695
    D8       -1.16598   0.00432  -0.00099   0.00000  -0.00097  -1.16696
    D9        3.05077   0.00008  -0.00314   0.00000  -0.00315   3.04762
   D10       -2.17182  -0.00093  -0.12639   0.00000  -0.12639  -2.29820
   D11        0.94060   0.00339  -0.09918   0.00000  -0.09915   0.84145
   D12        0.01500   0.00436  -0.12018   0.00000  -0.12017  -0.10517
   D13        3.12741   0.00868  -0.09298   0.00000  -0.09293   3.03448
   D14        1.99600  -0.00195  -0.12513   0.00000  -0.12519   1.87082
   D15       -1.17477   0.00238  -0.09792   0.00000  -0.09795  -1.27272
   D16       -1.30665  -0.00052  -0.02006   0.00000  -0.02004  -1.32670
   D17        0.74435   0.00052  -0.01547   0.00000  -0.01546   0.72889
   D18        2.78716  -0.00364  -0.03267   0.00000  -0.03267   2.75448
   D19       -1.44503  -0.00259  -0.02808   0.00000  -0.02808  -1.47311
   D20        0.80245   0.00147  -0.01980   0.00000  -0.01981   0.78264
   D21        2.85346   0.00251  -0.01521   0.00000  -0.01522   2.83824
   D22       -0.58020   0.01907   0.17595   0.00000   0.17601  -0.40419
   D23        2.59121   0.01466   0.14823   0.00000   0.14816   2.73938
   D24        0.02815  -0.00137  -0.03172   0.00000  -0.03161  -0.00347
   D25        3.14123   0.00195  -0.00490   0.00000  -0.00501   3.13622
   D26        2.35061  -0.00215  -0.14335   0.00000  -0.14102   2.20959
   D27       -0.91645  -0.00144  -0.12607   0.00000  -0.12839  -1.04484
   D28       -1.12014   0.00003  -0.00081   0.00000  -0.00076  -1.12090
   D29        0.94287   0.00003  -0.00210   0.00000  -0.00205   0.94082
   D30        3.06755   0.00002  -0.00114   0.00000  -0.00108   3.06647
   D31        1.14623   0.00007  -0.00064   0.00000  -0.00016   1.14607
   D32       -3.07395   0.00008  -0.00193   0.00000  -0.00145  -3.07540
   D33       -0.94927   0.00007  -0.00097   0.00000  -0.00048  -0.94975
   D34        3.11382  -0.00001  -0.00011   0.00000  -0.00064   3.11318
   D35       -1.10636   0.00000  -0.00140   0.00000  -0.00193  -1.10829
   D36        1.01832  -0.00001  -0.00043   0.00000  -0.00097   1.01736
   D37        0.98376  -0.00003  -0.00194   0.00000  -0.00195   0.98181
   D38        3.04676  -0.00003  -0.00323   0.00000  -0.00324   3.04353
   D39       -1.11174  -0.00003  -0.00227   0.00000  -0.00227  -1.11401
   D40       -0.25386  -0.00025  -0.00592   0.00000  -0.00600  -0.25987
   D41       -2.22478  -0.00040  -0.00385   0.00000  -0.00401  -2.22880
   D42        2.06032  -0.00020  -0.00199   0.00000  -0.00122   2.05910
   D43        1.85707  -0.00015  -0.00664   0.00000  -0.00632   1.85075
   D44       -1.26116  -0.00003  -0.00384   0.00000  -0.00392  -1.26508
   D45       -2.33677  -0.00014  -0.00875   0.00000  -0.00839  -2.34516
   D46        0.82819  -0.00002  -0.00594   0.00000  -0.00599   0.82220
   D47       -0.64057  -0.00015  -0.00949   0.00000  -0.00979  -0.65036
   D48        2.52439  -0.00004  -0.00669   0.00000  -0.00739   2.51700
   D49       -0.14799   0.00006  -0.00745   0.00000  -0.00730  -0.15529
   D50        3.01698   0.00018  -0.00465   0.00000  -0.00490   3.01207
   D51        0.40621  -0.00002  -0.00353   0.00000  -0.00317   0.40304
   D52       -1.76949  -0.00015   0.00885   0.00000   0.00952  -1.75997
   D53       -1.71014  -0.00011  -0.00182   0.00000  -0.00143  -1.71156
   D54        2.39735  -0.00023   0.01057   0.00000   0.01126   2.40861
   D55        2.37887  -0.00001  -0.00159   0.00000  -0.00032   2.37856
   D56        0.20317  -0.00014   0.01079   0.00000   0.01237   0.21554
   D57        0.01753  -0.00002  -0.00170   0.00000  -0.00339   0.01414
   D58        3.13591  -0.00013  -0.00447   0.00000  -0.00576   3.13015
   D59        1.89614  -0.00054   0.05673   0.00000   0.05798   1.95412
   D60        0.08174   0.00000   0.00670   0.00000   0.00866   0.09040
   D61       -0.38190  -0.00200   0.22008   0.00000   0.21739  -0.16451
   D62       -0.05839   0.00001  -0.00680   0.00000  -0.00660  -0.06499
   D63        3.10606   0.00012  -0.00409   0.00000  -0.00429   3.10177
   D64       -0.16335   0.00010  -0.00984   0.00000  -0.01168  -0.17502
   D65        2.90574   0.00013   0.02215   0.00000   0.02794   2.93367
   D66        1.95762  -0.00057  -0.01026   0.00000  -0.01293   1.94469
   D67       -1.25648  -0.00055   0.02173   0.00000   0.02668  -1.22980
   D68       -2.37125  -0.00021  -0.00732   0.00000  -0.00990  -2.38115
   D69        0.69783  -0.00019   0.02466   0.00000   0.02971   0.72755
         Item               Value     Threshold  Converged?
 Maximum Force            0.041503     0.000450     NO 
 RMS     Force            0.005755     0.000300     NO 
 Maximum Displacement     0.522366     0.001800     NO 
 RMS     Displacement     0.106333     0.001200     NO 
 Predicted change in Energy=-1.467197D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 18:00:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.674546    0.703245    2.167313
      2          6           0       -3.944474    0.862052    1.336506
      3          1           0       -2.359925   -0.333988    2.241168
      4          1           0       -2.856594    1.039654    3.182973
      5          1           0       -1.850300    1.278710    1.754385
      6          6           0       -3.764779    0.495243   -0.132103
      7          8           0       -4.151346    1.216086   -1.016546
      8          8           0       -3.168503   -0.639686   -0.418982
      9          1           0       -2.893723   -1.140067    0.348758
     10          7           0       -4.495113    2.228122    1.390345
     11          1           0       -4.725695    0.204751    1.713517
     12          1           0       -4.956918    2.361436    2.278713
     13          1           0       -3.751663    2.912586    1.330057
     14          1           0       -7.169745    5.153148   -2.090915
     15          6           0       -6.501468    4.361294   -2.428836
     16          1           0       -7.500919    4.036917   -4.299834
     17          1           0       -6.282074    5.274861   -4.401838
     18          6           0       -6.509905    4.311251   -3.954294
     19          1           0       -6.840770    2.324227   -2.446899
     20          8           0       -4.677873    4.075178   -0.903741
     21          6           0       -5.136175    4.701603   -1.840609
     22          7           0       -6.934216    3.104972   -1.808827
     23          1           0       -7.904045    3.119301   -1.529799
     24          8           0       -4.453825    5.699375   -2.327201
     25          1           0       -5.796673    3.582263   -4.329496
     26          1           0       -4.861864    6.121894   -3.084084
     27         29           0       -5.802484    2.542192   -0.177909
     28         17           0       -7.234332    0.976290    0.439898
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525837   0.000000
     3  H    1.086413   2.181678   0.000000
     4  H    1.085300   2.150457   1.737978   0.000000
     5  H    1.086763   2.175728   1.759964   1.763701   0.000000
     6  C    2.553270   1.524353   2.879870   3.480073   2.799622
     7  O    3.546957   2.388512   4.027979   4.398121   3.602331
     8  O    2.955737   2.437025   2.797078   3.986421   3.184561
     9  H    2.598650   2.467429   2.125069   3.575659   2.985800
    10  N    2.498678   1.473854   3.441995   2.703833   2.833538
    11  H    2.159083   1.088342   2.483047   2.519901   3.069684
    12  H    2.823336   2.039840   3.743139   2.641241   3.331410
    13  H    2.596606   2.059588   3.647917   2.782503   2.542594
    14  H    7.625022   6.368916   8.485869   7.958518   7.621948
    15  C    7.010794   5.741141   7.810696   7.470662   6.973881
    16  H    8.731050   7.382168   9.397836   9.302997   8.728732
    17  H    8.778820   7.606961   9.537922   9.338108   8.573734
    18  C    8.074761   6.816962   8.785461   8.659712   7.968515
    19  H    6.424637   4.984039   7.008712   7.015643   6.606715
    20  O    4.981429   3.985068   5.891017   5.406728   4.783413
    21  C    6.173324   5.124096   7.051641   6.621385   5.952911
    22  N    6.302601   4.884912   7.010923   6.768354   6.471315
    23  H    6.844971   5.384151   7.542059   7.211929   7.128918
    24  O    6.951821   6.089490   7.852126   7.390952   6.555911
    25  H    7.761762   6.552387   8.385814   8.458494   7.608799
    26  H    7.856417   6.931750   8.734782   8.314221   7.479086
    27  Cu   4.320393   2.927205   5.096622   4.715021   4.577107
    28  Cl   4.883663   3.411762   5.359220   5.166533   5.550417
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.204695   0.000000
     8  O    1.313738   2.183336   0.000000
     9  H    1.914211   2.999521   0.956718   0.000000
    10  N    2.419526   2.633537   3.641137   3.872215   0.000000
    11  H    2.100966   2.967477   2.772269   2.650892   2.061950
    12  H    3.273516   3.580434   4.413924   4.499114   1.010067
    13  H    2.825178   2.923081   4.002230   4.257112   1.012345
    14  H    6.093179   5.075969   7.236175   7.990052   5.275283
    15  C    5.264105   4.172525   6.337031   7.141135   4.812694
    16  H    6.623608   5.473272   7.463341   8.344868   6.684666
    17  H    6.885650   5.698584   7.780703   8.671816   6.784190
    18  C    6.058612   4.875778   6.940834   7.830064   6.079802
    19  H    4.262064   3.241433   5.136417   5.949472   4.498421
    20  O    3.774269   2.909358   4.974248   5.652498   2.950907
    21  C    4.742699   3.714539   5.867038   6.629256   4.119240
    22  N    4.434797   3.455426   5.489511   6.245087   4.117377
    23  H    5.096348   4.238915   6.147297   6.839190   4.576272
    24  O    5.690012   4.680726   6.743668   7.508172   5.086399
    25  H    5.592531   4.391074   6.326473   7.253522   6.020327
    26  H    6.448022   5.370894   7.462520   8.270070   5.942767
    27  Cu   2.888658   2.277746   4.137671   4.722002   2.065741
    28  Cl   3.549140   3.418119   4.458702   4.829924   3.158125
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.241473   0.000000
    13  H    2.903127   1.629832   0.000000
    14  H    6.703262   5.637722   5.329771   0.000000
    15  C    6.131011   5.342853   4.877443   1.089871   0.000000
    16  H    7.651650   7.249584   6.856874   2.496992   2.145870
    17  H    8.094807   7.407688   6.696114   2.478535   2.185287
    18  C    7.222938   6.712967   6.122788   2.148571   1.526302
    19  H    5.125893   5.087405   4.914686   2.870147   2.065210
    20  O    4.672530   3.625299   2.683159   2.963246   2.394425
    21  C    5.746476   4.741026   3.894943   2.098083   1.525072
    22  N    5.069098   4.601145   4.474176   2.080883   1.466297
    23  H    5.395888   4.874903   5.046165   2.233960   2.077988
    24  O    6.825849   5.710463   4.651319   2.780363   2.448190
    25  H    7.005183   6.772299   6.054839   3.060106   2.171666
    26  H    7.618930   6.550547   5.569277   2.692799   2.493464
    27  Cu   3.193838   2.604352   2.572357   3.513700   2.977310
    28  Cl   2.917299   3.238284   4.082965   4.884192   4.497218
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740257   0.000000
    18  C    1.084788   1.086622   0.000000
    19  H    2.608155   3.583318   2.515944   0.000000
    20  O    4.416390   4.031052   3.566223   3.182026   0.000000
    21  C    3.475861   2.863844   2.550917   2.987499   1.216622
    22  N    2.719336   3.443460   2.497634   1.012635   2.617549
    23  H    2.945780   3.940283   3.040155   1.613619   3.422548
    24  O    3.992472   2.797647   2.966781   4.135633   2.171279
    25  H    1.764099   1.762310   1.086692   2.493384   3.637372
    26  H    3.576281   2.114459   2.598410   4.329474   2.996129
    27  Cu   4.702036   5.053618   4.229787   2.504767   2.035099
    28  Cl   5.648324   6.544228   5.563783   3.210206   4.236031
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.404827   0.000000
    23  H    3.203339   1.009271   0.000000
    24  O    1.303044   3.626566   4.381398   0.000000
    25  H    2.807800   2.806347   3.534636   3.208519   0.000000
    26  H    1.907538   3.875918   4.548211   0.958065   2.979034
    27  Cu   2.805636   2.063354   2.564609   4.050450   4.279889
    28  Cl   4.845713   3.110968   2.986758   6.139674   5.621840
                   26         27         28
    26  H    0.000000
    27  Cu   4.705835   0.000000
    28  Cl   6.672653   2.209960   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 6.60D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.775879    1.417168   -0.678871
      2          6           0       -2.692148    0.405112   -0.319085
      3          1           0       -4.655839    1.316737   -0.049682
      4          1           0       -4.109260    1.250370   -1.698141
      5          1           0       -3.414563    2.438710   -0.595469
      6          6           0       -2.096945    0.613282    1.068737
      7          8           0       -0.906232    0.628920    1.251076
      8          8           0       -2.921251    0.780176    2.077981
      9          1           0       -3.845897    0.756678    1.833465
     10          7           0       -1.578407    0.393485   -1.284327
     11          1           0       -3.103426   -0.602528   -0.317936
     12          1           0       -1.873255   -0.090582   -2.120376
     13          1           0       -1.331952    1.338026   -1.552553
     14          1           0        3.583270   -0.575805   -0.788157
     15          6           0        3.003388   -0.210147    0.059103
     16          1           0        4.302006   -1.024909    1.560607
     17          1           0        4.788525    0.566599    1.051790
     18          6           0        3.921732   -0.052031    1.267922
     19          1           0        1.720409   -1.270209    1.281939
     20          8           0        1.199979    1.181663   -0.678358
     21          6           0        2.383462    1.102761   -0.407594
     22          7           0        1.899268   -1.146231    0.292965
     23          1           0        2.083598   -2.068841   -0.072331
     24          8           0        3.135157    2.157738   -0.548671
     25          1           0        3.392633    0.382707    2.111698
     26          1           0        4.046753    2.028417   -0.283800
     27         29           0        0.085999   -0.506876   -0.455843
     28         17           0       -0.873287   -2.477741   -0.174093
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7859505      0.3378279      0.2939034
 Leave Link  202 at Thu Jul 22 18:00:10 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.6681508194 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 18:00:10 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.83D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.04D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 18:00:10 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 18:00:11 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999421   -0.033339    0.001535    0.006596 Ang=  -3.90 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999723    0.023193    0.001002   -0.003994 Ang=   2.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.83D-01
 Max alpha theta= 12.055 degrees.
 Max  beta theta= 12.058 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Thu Jul 22 18:00:12 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.48771391456    
 DIIS: error= 1.75D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48771391456     IErMin= 1 ErrMin= 1.75D-03
 ErrMax= 1.75D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-03 BMatP= 9.06D-03
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.75D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   107.226 Goal=   None    Shift=    0.000
 Gap=   235.925 Goal=   None    Shift=    0.000
 GapD=  107.226 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.84D-03 MaxDP=2.62D-01              OVMax= 7.89D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.14D-03    CP:  1.01D+00
 E= -2747.48841900919     Delta-E=       -0.000705094626 Rises=F Damp=F
 DIIS: error= 4.10D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.48841900919     IErMin= 2 ErrMin= 4.10D-04
 ErrMax= 4.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 9.06D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03
 Coeff-Com:  0.185D+00 0.815D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.184D+00 0.816D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=4.49D-04 MaxDP=3.99D-02 DE=-7.05D-04 OVMax= 6.19D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.73D-04    CP:  1.01D+00  9.64D-01
 E= -2747.48851091068     Delta-E=       -0.000091901494 Rises=F Damp=F
 DIIS: error= 3.82D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.48851091068     IErMin= 3 ErrMin= 3.82D-04
 ErrMax= 3.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-04 BMatP= 1.37D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03
 Coeff-Com: -0.119D-01 0.452D+00 0.560D+00
 Coeff-En:   0.000D+00 0.395D+00 0.605D+00
 Coeff:     -0.118D-01 0.452D+00 0.560D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.18D-04 MaxDP=2.07D-02 DE=-9.19D-05 OVMax= 2.86D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.22D-05    CP:  1.01D+00  1.02D+00  6.25D-01
 E= -2747.48867657172     Delta-E=       -0.000165661040 Rises=F Damp=F
 DIIS: error= 6.67D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48867657172     IErMin= 4 ErrMin= 6.67D-05
 ErrMax= 6.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 9.40D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.952D-02 0.185D+00 0.254D+00 0.570D+00
 Coeff:     -0.952D-02 0.185D+00 0.254D+00 0.570D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.67D-05 MaxDP=5.97D-03 DE=-1.66D-04 OVMax= 4.87D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.25D-05    CP:  1.01D+00  1.04D+00  6.47D-01  6.77D-01
 E= -2747.48868010015     Delta-E=       -0.000003528430 Rises=F Damp=F
 DIIS: error= 2.22D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48868010015     IErMin= 5 ErrMin= 2.22D-05
 ErrMax= 2.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 1.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-02-0.141D-01-0.384D-02 0.249D+00 0.770D+00
 Coeff:     -0.169D-02-0.141D-01-0.384D-02 0.249D+00 0.770D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.69D-05 MaxDP=5.68D-03 DE=-3.53D-06 OVMax= 4.06D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  1.01D+00  1.03D+00  6.62D-01  9.52D-01  8.28D-01
 E= -2747.48868108980     Delta-E=       -0.000000989645 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48868108980     IErMin= 6 ErrMin= 1.68D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-07 BMatP= 2.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-03-0.312D-01-0.338D-01 0.561D-01 0.403D+00 0.606D+00
 Coeff:      0.335D-03-0.312D-01-0.338D-01 0.561D-01 0.403D+00 0.606D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=1.68D-03 DE=-9.90D-07 OVMax= 2.85D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.04D-06    CP:  1.01D+00  1.04D+00  6.69D-01  9.06D-01  1.09D+00
                    CP:  1.07D+00
 E= -2747.48868151915     Delta-E=       -0.000000429352 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48868151915     IErMin= 7 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 8.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-03-0.849D-02-0.107D-01-0.282D-01 0.586D-02 0.221D+00
 Coeff-Com:  0.820D+00
 Coeff:      0.432D-03-0.849D-02-0.107D-01-0.282D-01 0.586D-02 0.221D+00
 Coeff:      0.820D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.20D-05 MaxDP=3.52D-03 DE=-4.29D-07 OVMax= 3.50D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.90D-06    CP:  1.01D+00  1.04D+00  6.74D-01  9.43D-01  1.16D+00
                    CP:  1.52D+00  1.57D+00
 E= -2747.48868190524     Delta-E=       -0.000000386088 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48868190524     IErMin= 8 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03 0.302D-01 0.321D-01-0.747D-01-0.436D+00-0.551D+00
 Coeff-Com:  0.411D+00 0.159D+01
 Coeff:     -0.195D-03 0.302D-01 0.321D-01-0.747D-01-0.436D+00-0.551D+00
 Coeff:      0.411D+00 0.159D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.92D-05 MaxDP=7.76D-03 DE=-3.86D-07 OVMax= 8.83D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.36D-06    CP:  1.01D+00  1.04D+00  6.91D-01  9.46D-01  1.45D+00
                    CP:  2.46D+00  3.00D+00  2.65D+00
 E= -2747.48868265517     Delta-E=       -0.000000749932 Rises=F Damp=F
 DIIS: error= 8.79D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48868265517     IErMin= 9 ErrMin= 8.79D-06
 ErrMax= 8.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-08 BMatP= 2.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-03 0.732D-02 0.807D-02 0.247D-01-0.446D-02-0.188D+00
 Coeff-Com: -0.572D+00-0.944D-01 0.182D+01
 Coeff:     -0.326D-03 0.732D-02 0.807D-02 0.247D-01-0.446D-02-0.188D+00
 Coeff:     -0.572D+00-0.944D-01 0.182D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=5.67D-05 MaxDP=8.81D-03 DE=-7.50D-07 OVMax= 1.08D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  1.01D+00  1.04D+00  7.09D-01  9.45D-01  1.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.48868317133     Delta-E=       -0.000000516156 Rises=F Damp=F
 DIIS: error= 3.17D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48868317133     IErMin=10 ErrMin= 3.17D-06
 ErrMax= 3.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 8.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.846D-05-0.115D-01-0.125D-01 0.372D-01 0.192D+00 0.195D+00
 Coeff-Com: -0.222D+00-0.809D+00 0.405D+00 0.123D+01
 Coeff:      0.846D-05-0.115D-01-0.125D-01 0.372D-01 0.192D+00 0.195D+00
 Coeff:     -0.222D+00-0.809D+00 0.405D+00 0.123D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.84D-05 MaxDP=4.17D-03 DE=-5.16D-07 OVMax= 5.62D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.36D-06    CP:  1.01D+00  1.04D+00  7.21D-01  9.33D-01  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2747.48868327329     Delta-E=       -0.000000101968 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48868327329     IErMin=11 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 2.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-04-0.586D-02-0.647D-02 0.105D-01 0.760D-01 0.108D+00
 Coeff-Com:  0.111D-01-0.311D+00-0.131D+00 0.475D+00 0.773D+00
 Coeff:      0.578D-04-0.586D-02-0.647D-02 0.105D-01 0.760D-01 0.108D+00
 Coeff:      0.111D-01-0.311D+00-0.131D+00 0.475D+00 0.773D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=6.75D-04 DE=-1.02D-07 OVMax= 9.77D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.81D-07    CP:  1.01D+00  1.04D+00  7.23D-01  9.31D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.21D+00
 E= -2747.48868328040     Delta-E=       -0.000000007110 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48868328040     IErMin=12 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 5.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-04 0.301D-03 0.330D-03-0.458D-02-0.142D-01-0.306D-02
 Coeff-Com:  0.590D-01 0.627D-01-0.149D+00-0.946D-01 0.328D+00 0.815D+00
 Coeff:      0.224D-04 0.301D-03 0.330D-03-0.458D-02-0.142D-01-0.306D-02
 Coeff:      0.590D-01 0.627D-01-0.149D+00-0.946D-01 0.328D+00 0.815D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=2.06D-04 DE=-7.11D-09 OVMax= 4.00D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.81D-07    CP:  1.01D+00  1.04D+00  7.24D-01  9.33D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.30D+00  1.49D+00
 E= -2747.48868328285     Delta-E=       -0.000000002443 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48868328285     IErMin=13 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04 0.226D-02 0.258D-02-0.523D-02-0.308D-01-0.429D-01
 Coeff-Com:  0.171D-01 0.130D+00 0.476D-02-0.204D+00-0.197D+00 0.226D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.158D-04 0.226D-02 0.258D-02-0.523D-02-0.308D-01-0.429D-01
 Coeff:      0.171D-01 0.130D+00 0.476D-02-0.204D+00-0.197D+00 0.226D+00
 Coeff:      0.110D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.56D-07 MaxDP=1.18D-04 DE=-2.44D-09 OVMax= 3.28D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.41D-07    CP:  1.01D+00  1.04D+00  7.25D-01  9.33D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.35D+00  2.10D+00  1.72D+00
 E= -2747.48868328486     Delta-E=       -0.000000002013 Rises=F Damp=F
 DIIS: error= 9.45D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48868328486     IErMin=14 ErrMin= 9.45D-07
 ErrMax= 9.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-10 BMatP= 9.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-04-0.239D-03-0.259D-03 0.274D-02 0.970D-02 0.229D-02
 Coeff-Com: -0.344D-01-0.407D-01 0.853D-01 0.649D-01-0.187D+00-0.498D+00
 Coeff-Com: -0.424D-01 0.164D+01
 Coeff:     -0.122D-04-0.239D-03-0.259D-03 0.274D-02 0.970D-02 0.229D-02
 Coeff:     -0.344D-01-0.407D-01 0.853D-01 0.649D-01-0.187D+00-0.498D+00
 Coeff:     -0.424D-01 0.164D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.29D-04 DE=-2.01D-09 OVMax= 4.21D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.01D+00  1.04D+00  7.25D-01  9.34D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.40D+00  2.84D+00  2.66D+00  2.48D+00
 E= -2747.48868328707     Delta-E=       -0.000000002207 Rises=F Damp=F
 DIIS: error= 6.51D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48868328707     IErMin=15 ErrMin= 6.51D-07
 ErrMax= 6.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 5.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.947D-05-0.194D-02-0.225D-02 0.517D-02 0.278D-01 0.391D-01
 Coeff-Com: -0.256D-01-0.115D+00 0.122D-01 0.185D+00 0.115D+00-0.319D+00
 Coeff-Com: -0.921D+00 0.416D+00 0.158D+01
 Coeff:      0.947D-05-0.194D-02-0.225D-02 0.517D-02 0.278D-01 0.391D-01
 Coeff:     -0.256D-01-0.115D+00 0.122D-01 0.185D+00 0.115D+00-0.319D+00
 Coeff:     -0.921D+00 0.416D+00 0.158D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.31D-04 DE=-2.21D-09 OVMax= 5.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.31D-07    CP:  1.01D+00  1.04D+00  7.26D-01  9.35D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2747.48868328870     Delta-E=       -0.000000001634 Rises=F Damp=F
 DIIS: error= 2.76D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48868328870     IErMin=16 ErrMin= 2.76D-07
 ErrMax= 2.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 2.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.824D-05-0.580D-03-0.696D-03 0.777D-03 0.574D-02 0.135D-01
 Coeff-Com:  0.327D-02-0.231D-01-0.288D-01 0.386D-01 0.105D+00 0.816D-01
 Coeff-Com: -0.290D+00-0.469D+00 0.505D+00 0.106D+01
 Coeff:      0.824D-05-0.580D-03-0.696D-03 0.777D-03 0.574D-02 0.135D-01
 Coeff:      0.327D-02-0.231D-01-0.288D-01 0.386D-01 0.105D+00 0.816D-01
 Coeff:     -0.290D+00-0.469D+00 0.505D+00 0.106D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=4.65D-05 DE=-1.63D-09 OVMax= 2.50D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.01D+00  1.04D+00  7.26D-01  9.35D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.61D+00
 E= -2747.48868328901     Delta-E=       -0.000000000313 Rises=F Damp=F
 DIIS: error= 9.90D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48868328901     IErMin=17 ErrMin= 9.90D-08
 ErrMax= 9.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 8.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-06 0.422D-03 0.473D-03-0.134D-02-0.700D-02-0.742D-02
 Coeff-Com:  0.917D-02 0.291D-01-0.151D-01-0.459D-01-0.729D-03 0.135D+00
 Coeff-Com:  0.193D+00-0.296D+00-0.347D+00 0.379D+00 0.974D+00
 Coeff:     -0.124D-06 0.422D-03 0.473D-03-0.134D-02-0.700D-02-0.742D-02
 Coeff:      0.917D-02 0.291D-01-0.151D-01-0.459D-01-0.729D-03 0.135D+00
 Coeff:      0.193D+00-0.296D+00-0.347D+00 0.379D+00 0.974D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=2.76D-05 DE=-3.13D-10 OVMax= 9.29D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.97D-08    CP:  1.01D+00  1.04D+00  7.26D-01  9.36D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.45D+00
 E= -2747.48868328901     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 4.14D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.48868328901     IErMin=18 ErrMin= 4.14D-08
 ErrMax= 4.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 2.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05 0.157D-03 0.184D-03-0.286D-03-0.205D-02-0.312D-02
 Coeff-Com:  0.354D-03 0.842D-02 0.249D-02-0.128D-01-0.180D-01 0.560D-02
 Coeff-Com:  0.751D-01 0.361D-01-0.133D+00-0.116D+00 0.143D+00 0.101D+01
 Coeff:     -0.135D-05 0.157D-03 0.184D-03-0.286D-03-0.205D-02-0.312D-02
 Coeff:      0.354D-03 0.842D-02 0.249D-02-0.128D-01-0.180D-01 0.560D-02
 Coeff:      0.751D-01 0.361D-01-0.133D+00-0.116D+00 0.143D+00 0.101D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=7.83D-08 MaxDP=1.20D-05 DE= 3.64D-12 OVMax= 1.95D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.43D-08    CP:  1.01D+00  1.04D+00  7.26D-01  9.36D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.57D+00  1.26D+00
 E= -2747.48868328903     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 2.91D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48868328903     IErMin=19 ErrMin= 2.91D-08
 ErrMax= 2.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 3.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-06-0.688D-04-0.735D-04 0.261D-03 0.125D-02 0.111D-02
 Coeff-Com: -0.222D-02-0.501D-02 0.410D-02 0.812D-02-0.388D-02-0.306D-01
 Coeff-Com: -0.289D-01 0.766D-01 0.512D-01-0.109D+00-0.190D+00 0.204D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.209D-06-0.688D-04-0.735D-04 0.261D-03 0.125D-02 0.111D-02
 Coeff:     -0.222D-02-0.501D-02 0.410D-02 0.812D-02-0.388D-02-0.306D-01
 Coeff:     -0.289D-01 0.766D-01 0.512D-01-0.109D+00-0.190D+00 0.204D+00
 Coeff:      0.102D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.38D-08 MaxDP=1.24D-05 DE=-1.82D-11 OVMax= 8.71D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.01D+00  1.04D+00  7.26D-01  9.36D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  1.64D+00  1.35D+00  1.38D+00
 E= -2747.48868328909     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 2.56D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48868328909     IErMin=20 ErrMin= 2.56D-08
 ErrMax= 2.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-13 BMatP= 1.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-06-0.764D-04-0.868D-04 0.177D-03 0.110D-02 0.146D-02
 Coeff-Com: -0.822D-03-0.439D-02 0.221D-03 0.696D-02 0.536D-02-0.111D-01
 Coeff-Com: -0.357D-01 0.110D-01 0.622D-01 0.868D-02-0.112D+00-0.305D+00
 Coeff-Com:  0.328D+00 0.104D+01
 Coeff:      0.401D-06-0.764D-04-0.868D-04 0.177D-03 0.110D-02 0.146D-02
 Coeff:     -0.822D-03-0.439D-02 0.221D-03 0.696D-02 0.536D-02-0.111D-01
 Coeff:     -0.357D-01 0.110D-01 0.622D-01 0.868D-02-0.112D+00-0.305D+00
 Coeff:      0.328D+00 0.104D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.28D-08 MaxDP=6.96D-06 DE=-6.55D-11 OVMax= 8.31D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48868328915     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48868328915     IErMin=20 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 7.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-04 0.579D-04-0.183D-03-0.916D-03-0.897D-03 0.137D-02
 Coeff-Com:  0.372D-02-0.233D-02-0.603D-02 0.956D-03 0.197D-01 0.234D-01
 Coeff-Com: -0.450D-01-0.432D-01 0.636D-01 0.134D+00-0.594D-01-0.679D+00
 Coeff-Com: -0.274D+00 0.186D+01
 Coeff:      0.536D-04 0.579D-04-0.183D-03-0.916D-03-0.897D-03 0.137D-02
 Coeff:      0.372D-02-0.233D-02-0.603D-02 0.956D-03 0.197D-01 0.234D-01
 Coeff:     -0.450D-01-0.432D-01 0.636D-01 0.134D+00-0.594D-01-0.679D+00
 Coeff:     -0.274D+00 0.186D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.86D-08 MaxDP=5.44D-06 DE=-5.82D-11 OVMax= 1.27D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.30D-08    CP:  1.00D+00
 E= -2747.48868328913     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48868328915     IErMin=20 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 4.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-06 0.274D-05 0.225D-05-0.116D-03 0.438D-04-0.645D-04
 Coeff-Com:  0.483D-03-0.425D-03-0.175D-02-0.448D-03 0.639D-02 0.592D-02
 Coeff-Com: -0.151D-01-0.169D-01 0.279D-01 0.173D+00-0.636D-01-0.607D+00
 Coeff-Com: -0.256D+00 0.175D+01
 Coeff:      0.504D-06 0.274D-05 0.225D-05-0.116D-03 0.438D-04-0.645D-04
 Coeff:      0.483D-03-0.425D-03-0.175D-02-0.448D-03 0.639D-02 0.592D-02
 Coeff:     -0.151D-01-0.169D-01 0.279D-01 0.173D+00-0.636D-01-0.607D+00
 Coeff:     -0.256D+00 0.175D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=5.92D-08 MaxDP=8.44D-06 DE= 2.00D-11 OVMax= 1.29D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.00D+00  1.76D+00
 E= -2747.48868328911     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 8.43D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48868328915     IErMin=20 ErrMin= 8.43D-09
 ErrMax= 8.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-14 BMatP= 2.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-04 0.521D-04-0.168D-04-0.310D-03-0.295D-03 0.794D-03
 Coeff-Com:  0.657D-03-0.150D-02-0.522D-02-0.253D-02 0.155D-01 0.601D-02
 Coeff-Com: -0.243D-01-0.381D-01 0.429D-01 0.254D+00 0.357D-01-0.734D+00
 Coeff-Com:  0.160D-01 0.143D+01
 Coeff:      0.211D-04 0.521D-04-0.168D-04-0.310D-03-0.295D-03 0.794D-03
 Coeff:      0.657D-03-0.150D-02-0.522D-02-0.253D-02 0.155D-01 0.601D-02
 Coeff:     -0.243D-01-0.381D-01 0.429D-01 0.254D+00 0.357D-01-0.734D+00
 Coeff:      0.160D-01 0.143D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.36D-08 MaxDP=3.82D-06 DE= 1.82D-11 OVMax= 8.34D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.25D-09    CP:  1.00D+00  2.18D+00  1.84D+00
 E= -2747.48868328913     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 4.07D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.48868328915     IErMin=20 ErrMin= 4.07D-09
 ErrMax= 4.07D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-14 BMatP= 7.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-05 0.309D-04 0.361D-04 0.569D-05-0.197D-03 0.662D-04
 Coeff-Com:  0.575D-03 0.276D-03-0.177D-02-0.185D-02 0.435D-02 0.522D-02
 Coeff-Com: -0.105D-01-0.576D-01 0.349D-01 0.210D+00 0.621D-01-0.615D+00
 Coeff-Com:  0.397D-01 0.133D+01
 Coeff:      0.313D-05 0.309D-04 0.361D-04 0.569D-05-0.197D-03 0.662D-04
 Coeff:      0.575D-03 0.276D-03-0.177D-02-0.185D-02 0.435D-02 0.522D-02
 Coeff:     -0.105D-01-0.576D-01 0.349D-01 0.210D+00 0.621D-01-0.615D+00
 Coeff:      0.397D-01 0.133D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.03D-08 MaxDP=2.90D-06 DE=-1.82D-11 OVMax= 3.91D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.57D-09    CP:  1.00D+00  2.38D+00  2.17D+00  9.74D-01
 E= -2747.48868328906     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.89D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.48868328915     IErMin=20 ErrMin= 1.89D-09
 ErrMax= 1.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-15 BMatP= 2.61D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.48D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.54D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.72D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.76D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.77D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.199D-03 0.576D-03 0.521D-04-0.301D-02-0.275D-03 0.698D-02
 Coeff-Com:  0.793D-02-0.236D-01-0.735D-01 0.262D-01 0.247D+00-0.105D+00
 Coeff-Com: -0.500D+00 0.277D+00 0.114D+01
 Coeff:      0.199D-03 0.576D-03 0.521D-04-0.301D-02-0.275D-03 0.698D-02
 Coeff:      0.793D-02-0.236D-01-0.735D-01 0.262D-01 0.247D+00-0.105D+00
 Coeff:     -0.500D+00 0.277D+00 0.114D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=5.87D-09 MaxDP=7.21D-07 DE= 7.55D-11 OVMax= 1.66D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48868329     A.U. after   25 cycles
            NFock= 25  Conv=0.59D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739227322410D+03 PE=-9.657562673228D+03 EE= 2.596178516710D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Thu Jul 22 18:03:36 2021, MaxMem=  4294967296 cpu:      3267.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11836449D+03


 **** Warning!!: The largest beta MO coefficient is  0.12250007D+03

 Leave Link  801 at Thu Jul 22 18:03:36 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 18:03:37 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 18:03:37 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 18:07:56 2021, MaxMem=  4294967296 cpu:      4108.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.27D+02 2.80D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.39D+01 6.66D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-01 1.57D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-03 4.73D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-05 7.24D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-07 4.07D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-09 4.92D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-11 5.39D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.12D-13 1.97D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-15 2.73D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.90D-16 1.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 18:26:02 2021, MaxMem=  4294967296 cpu:     17298.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 18:26:02 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 18:26:02 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 18:29:38 2021, MaxMem=  4294967296 cpu:      3453.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.56543366D+00 1.34491452D+00-7.78437967D-01
 Polarizability= 1.51783599D+02 2.21589375D+00 1.16361686D+02
                 4.50530093D+00-3.09937759D+00 1.02009120D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000161627    0.000073055   -0.000015217
      2        6          -0.002155146   -0.000732551   -0.000229303
      3        1          -0.000021956   -0.000092224   -0.000284807
      4        1          -0.000050511    0.000112720   -0.000050707
      5        1           0.000008704    0.000138903    0.000034033
      6        6           0.003528240    0.000405334    0.001684069
      7        8          -0.001479087   -0.001152783   -0.002577352
      8        8          -0.000261453    0.000321626   -0.000419585
      9        1          -0.000175229   -0.000161619    0.000218893
     10        7          -0.001618998    0.000779059   -0.001360525
     11        1           0.000222313   -0.000185108    0.000008143
     12        1           0.000115803    0.000179468   -0.000100505
     13        1           0.000088365   -0.000217557    0.000048947
     14        1           0.000069884   -0.000035276    0.000030611
     15        6           0.000478407    0.000404247    0.000280372
     16        1          -0.000007325   -0.000033750    0.000004310
     17        1           0.000096890   -0.000008071    0.000086684
     18        6           0.000092385   -0.000040508   -0.000056311
     19        1           0.000254952    0.000239417    0.000373847
     20        8          -0.002994619    0.004300403    0.001812698
     21        6           0.000647786   -0.001418634    0.000184824
     22        7           0.001218133   -0.001443182    0.000644139
     23        1          -0.000585616    0.000499790   -0.000189312
     24        8          -0.000198572   -0.000316602   -0.000029342
     25        1          -0.000031906   -0.000045008    0.000005389
     26        1          -0.000049716    0.000127387    0.000019389
     27       29           0.004006252   -0.004172577   -0.002091720
     28       17          -0.001359609    0.002474040    0.001968340
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004300403 RMS     0.001220696
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 18:29:38 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009006019 RMS     0.001165594
 Search for a local minimum.
 Step number  17 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11656D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  1  1  1  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00047   0.00029   0.00208   0.00209   0.00278
     Eigenvalues ---    0.00288   0.00523   0.00982   0.01144   0.01267
     Eigenvalues ---    0.02066   0.02433   0.02785   0.03018   0.03291
     Eigenvalues ---    0.03674   0.03813   0.03924   0.04002   0.04274
     Eigenvalues ---    0.04404   0.04698   0.04746   0.04847   0.04970
     Eigenvalues ---    0.05263   0.05501   0.05708   0.05781   0.06631
     Eigenvalues ---    0.06750   0.07193   0.09168   0.10618   0.11298
     Eigenvalues ---    0.12732   0.13168   0.13271   0.14122   0.15508
     Eigenvalues ---    0.15666   0.15863   0.15902   0.16651   0.16844
     Eigenvalues ---    0.18110   0.18781   0.19655   0.19887   0.20284
     Eigenvalues ---    0.23092   0.23789   0.27998   0.28155   0.29489
     Eigenvalues ---    0.32242   0.32428   0.32779   0.35286   0.35441
     Eigenvalues ---    0.35853   0.35887   0.36034   0.36120   0.36738
     Eigenvalues ---    0.36819   0.38345   0.40021   0.46371   0.47704
     Eigenvalues ---    0.49167   0.52524   0.53353   0.56676   0.57129
     Eigenvalues ---    0.84644   0.92598   2.28859
 Eigenvalue     1 is  -4.74D-04 should be greater than     0.000000 Eigenvector:
                          D61       D65       D69       D67       A49
   1                    0.92111   0.19034   0.17736   0.17723   0.09040
                          A46       A47       A51       R10       A52
   1                   -0.07654  -0.07281  -0.06243   0.05893   0.04871
 RFO step:  Lambda=-2.65252299D-03 EMin=-4.73997067D-04
 Quintic linear search produced a step of -0.00423.
 Iteration  1 RMS(Cart)=  0.10362502 RMS(Int)=  0.06689218
 Iteration  2 RMS(Cart)=  0.01351737 RMS(Int)=  0.04830154
 Iteration  3 RMS(Cart)=  0.01439676 RMS(Int)=  0.03198989
 Iteration  4 RMS(Cart)=  0.01493224 RMS(Int)=  0.01826449
 Iteration  5 RMS(Cart)=  0.01455180 RMS(Int)=  0.01015793
 Iteration  6 RMS(Cart)=  0.00303356 RMS(Int)=  0.00999440
 Iteration  7 RMS(Cart)=  0.00030237 RMS(Int)=  0.00999292
 Iteration  8 RMS(Cart)=  0.00002561 RMS(Int)=  0.00999291
 Iteration  9 RMS(Cart)=  0.00000248 RMS(Int)=  0.00999291
 Iteration 10 RMS(Cart)=  0.00000022 RMS(Int)=  0.00999291
 ITry= 1 IFail=0 DXMaxC= 5.49D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88341  -0.00011  -0.00001  -0.00003  -0.00004   2.88338
    R2        2.05302   0.00006   0.00000   0.00022   0.00023   2.05325
    R3        2.05092   0.00000   0.00000  -0.00016  -0.00016   2.05076
    R4        2.05368   0.00007   0.00000   0.00021   0.00021   2.05389
    R5        2.88061  -0.00148   0.00001   0.00137   0.00138   2.88199
    R6        2.78518   0.00116  -0.00001   0.00207   0.00206   2.78725
    R7        2.05667  -0.00005   0.00000   0.00081   0.00082   2.05748
    R8        2.27654  -0.00077  -0.00001   0.00370   0.00369   2.28023
    R9        2.48261  -0.00029   0.00000  -0.00226  -0.00226   2.48035
   R10        4.30432   0.00024  -0.00027  -0.01030  -0.01057   4.29375
   R11        1.80793   0.00021   0.00000   0.00054   0.00054   1.80847
   R12        1.90875  -0.00012   0.00000   0.00052   0.00052   1.90927
   R13        1.91305  -0.00009   0.00000   0.00042   0.00042   1.91347
   R14        2.05956  -0.00006   0.00000  -0.00013  -0.00013   2.05943
   R15        2.88429  -0.00004   0.00000   0.00025   0.00025   2.88454
   R16        3.90268  -0.00006  -0.00001  -0.00234   0.00242   3.90510
   R17        2.88197  -0.00100   0.00002  -0.00666   0.00556   2.88753
   R18        2.77090   0.00005   0.00000  -0.00202  -0.00122   2.76968
   R19        2.04995   0.00001   0.00000  -0.00002  -0.00002   2.04993
   R20        2.05342  -0.00002   0.00000  -0.00014  -0.00013   2.05328
   R21        2.05355   0.00001   0.00000   0.00001   0.00001   2.05356
   R22        1.91360  -0.00035   0.00001  -0.00109  -0.00319   1.91042
   R23        3.04930   0.00014   0.00000   0.00423   0.00297   3.05226
   R24        2.29908  -0.00168   0.00001  -0.00291   0.00235   2.30143
   R25        3.84578   0.00037  -0.00007   0.02166   0.01396   3.85974
   R26        2.46240  -0.00027   0.00000   0.00054   0.00054   2.46293
   R27        1.90725   0.00034  -0.00001   0.00104   0.00203   1.90928
   R28        3.89917  -0.00117   0.00008  -0.00096  -0.00930   3.88988
   R29        1.81048   0.00006   0.00000   0.00005   0.00005   1.81053
   R30        4.17622  -0.00032  -0.00002   0.00771   0.00769   4.18391
    A1        1.95779  -0.00025   0.00000   0.00018   0.00018   1.95797
    A2        1.91525  -0.00006   0.00000  -0.00048  -0.00048   1.91478
    A3        1.94899   0.00001   0.00001  -0.00033  -0.00032   1.94867
    A4        1.85552   0.00023  -0.00002   0.00021   0.00019   1.85572
    A5        1.88782   0.00009   0.00002   0.00113   0.00115   1.88897
    A6        1.89512  -0.00002  -0.00001  -0.00070  -0.00071   1.89440
    A7        1.98387   0.00048   0.00007   0.00119   0.00126   1.98513
    A8        1.96874   0.00127   0.00001  -0.00466  -0.00466   1.96408
    A9        1.92404  -0.00028  -0.00001   0.00008   0.00008   1.92412
   A10        1.87787  -0.00180  -0.00003   0.00489   0.00486   1.88273
   A11        1.84734   0.00027  -0.00006  -0.00381  -0.00387   1.84347
   A12        1.85350  -0.00005   0.00001   0.00251   0.00252   1.85602
   A13        2.12410  -0.00608  -0.00005   0.00251   0.00238   2.12648
   A14        2.06209   0.00331   0.00004   0.00130   0.00127   2.06336
   A15        2.09699   0.00277   0.00001  -0.00377  -0.00384   2.09315
   A16        1.88669  -0.00901   0.00021  -0.00704  -0.00683   1.87986
   A17        1.98991  -0.00014  -0.00001   0.00081   0.00080   1.99072
   A18        1.90210   0.00031   0.00002   0.00065   0.00066   1.90276
   A19        1.92850  -0.00043  -0.00001  -0.00157  -0.00157   1.92693
   A20        1.87434  -0.00002   0.00002  -0.00178  -0.00176   1.87257
   A21        1.90743   0.00007  -0.00001   0.00134   0.00245   1.90988
   A22        2.23779  -0.00006   0.00000  -0.00241  -0.00339   2.23440
   A23        1.84130   0.00002   0.00000   0.00188  -0.00266   1.83863
   A24        1.88646   0.00003   0.00000   0.00047   0.00083   1.88729
   A25        1.52879   0.00007   0.00000  -0.00026  -0.00146   1.52734
   A26        1.97987  -0.00014  -0.00001  -0.00136   0.00057   1.98043
   A27        1.97456  -0.00001   0.00000   0.00143  -0.00192   1.97264
   A28        1.95041   0.00003   0.00001   0.00026   0.00514   1.95555
   A29        1.86744   0.00005   0.00001  -0.00371   0.00067   1.86811
   A30        1.90890   0.00001   0.00000   0.00008   0.00007   1.90897
   A31        1.96211  -0.00011   0.00000  -0.00014  -0.00013   1.96198
   A32        1.94276   0.00000   0.00000  -0.00117  -0.00117   1.94159
   A33        1.85940   0.00008  -0.00001   0.00177   0.00177   1.86117
   A34        1.89649  -0.00002   0.00000  -0.00009  -0.00009   1.89640
   A35        1.89133   0.00004   0.00000  -0.00033  -0.00033   1.89100
   A36        1.17805  -0.00009   0.00002  -0.00158  -0.00202   1.17604
   A37        2.04242   0.00030  -0.00001   0.00661  -0.00905   2.03337
   A38        2.11689  -0.00002   0.00001  -0.00210   0.00446   2.12135
   A39        2.08936  -0.00015   0.00000   0.00120  -0.00219   2.08717
   A40        2.07666   0.00017  -0.00001   0.00098  -0.00226   2.07440
   A41        1.96962  -0.00043   0.00004  -0.00270  -0.00262   1.96700
   A42        1.98891   0.00004  -0.00005   0.01401   0.00340   1.99231
   A43        1.81022  -0.00014   0.00008  -0.00866  -0.00909   1.80113
   A44        1.88852   0.00032  -0.00005  -0.00779  -0.00022   1.88830
   A45        1.99290   0.00008   0.00000  -0.00066  -0.00066   1.99224
   A46        1.47732   0.00025  -0.00007   0.06562   0.06117   1.53848
   A47        1.73156   0.00045  -0.00010   0.07675   0.08524   1.81680
   A48        1.38547  -0.00035   0.00003  -0.01274   0.00403   1.38951
   A49        3.01102  -0.00129   0.00018  -0.09746  -0.08963   2.92139
   A50        1.62969  -0.00084   0.00014  -0.05054   0.03451   1.66420
   A51        2.86279  -0.00011  -0.00004   0.05288   0.06520   2.92799
   A52        1.86373  -0.00141   0.00030  -0.13910  -0.13896   1.72476
    D1       -1.14557  -0.00040  -0.00001   0.00795   0.00793  -1.13764
    D2        2.99371   0.00063  -0.00004   0.00414   0.00411   2.99782
    D3        0.92510   0.00006  -0.00005   0.00393   0.00389   0.92899
    D4        3.07926  -0.00050   0.00001   0.00789   0.00790   3.08715
    D5        0.93535   0.00053  -0.00001   0.00408   0.00407   0.93943
    D6       -1.13325  -0.00003  -0.00002   0.00387   0.00385  -1.12940
    D7        0.97695  -0.00045   0.00001   0.00931   0.00932   0.98627
    D8       -1.16696   0.00059  -0.00001   0.00550   0.00550  -1.16146
    D9        3.04762   0.00002  -0.00002   0.00529   0.00527   3.05290
   D10       -2.29820  -0.00015  -0.00075  -0.05747  -0.05824  -2.35644
   D11        0.84145   0.00107  -0.00059  -0.03475  -0.03532   0.80613
   D12       -0.10517   0.00045  -0.00071  -0.05895  -0.05967  -0.16484
   D13        3.03448   0.00168  -0.00055  -0.03622  -0.03675   2.99773
   D14        1.87082  -0.00028  -0.00074  -0.05569  -0.05644   1.81437
   D15       -1.27272   0.00094  -0.00058  -0.03296  -0.03353  -1.30624
   D16       -1.32670   0.00000  -0.00012   0.00411   0.00399  -1.32270
   D17        0.72889  -0.00010  -0.00009   0.00142   0.00133   0.73022
   D18        2.75448  -0.00016  -0.00019   0.00216   0.00198   2.75646
   D19       -1.47311  -0.00026  -0.00017  -0.00053  -0.00069  -1.47380
   D20        0.78264   0.00036  -0.00012   0.00313   0.00301   0.78566
   D21        2.83824   0.00027  -0.00009   0.00044   0.00034   2.83858
   D22       -0.40419   0.00464   0.00104   0.07122   0.07225  -0.33195
   D23        2.73938   0.00339   0.00088   0.04804   0.04894   2.78832
   D24       -0.00347  -0.00040  -0.00019  -0.01462  -0.01478  -0.01825
   D25        3.13622   0.00079  -0.00003   0.00775   0.00769  -3.13928
   D26        2.20959   0.00070  -0.00086  -0.01121  -0.05579   2.15380
   D27       -1.04484  -0.00040  -0.00074  -0.03973   0.00326  -1.04158
   D28       -1.12090  -0.00001  -0.00001   0.00445   0.00408  -1.11682
   D29        0.94082   0.00002  -0.00001   0.00663   0.00624   0.94706
   D30        3.06647   0.00000  -0.00001   0.00526   0.00488   3.07135
   D31        1.14607  -0.00004  -0.00001   0.00204   0.00036   1.14643
   D32       -3.07540   0.00000  -0.00001   0.00422   0.00253  -3.07287
   D33       -0.94975  -0.00003  -0.00001   0.00285   0.00116  -0.94859
   D34        3.11318   0.00001   0.00000   0.00203   0.00543   3.11861
   D35       -1.10829   0.00004  -0.00001   0.00421   0.00760  -1.10069
   D36        1.01736   0.00002   0.00000   0.00284   0.00623   1.02359
   D37        0.98181   0.00006  -0.00001   0.00693   0.00559   0.98740
   D38        3.04353   0.00009  -0.00002   0.00911   0.00775   3.05128
   D39       -1.11401   0.00007  -0.00001   0.00774   0.00639  -1.10762
   D40       -0.25987   0.00025  -0.00003  -0.01015  -0.00911  -0.26897
   D41       -2.22880   0.00012  -0.00002  -0.01099  -0.01012  -2.23891
   D42        2.05910   0.00024  -0.00002  -0.00945  -0.01081   2.04829
   D43        1.85075   0.00015  -0.00004   0.01574   0.01342   1.86417
   D44       -1.26508   0.00004  -0.00002   0.01187   0.01285  -1.25223
   D45       -2.34516   0.00017  -0.00005   0.01785   0.01499  -2.33016
   D46        0.82220   0.00006  -0.00004   0.01398   0.01442   0.83662
   D47       -0.65036   0.00020  -0.00005   0.01706   0.01604  -0.63432
   D48        2.51700   0.00009  -0.00004   0.01319   0.01546   2.53246
   D49       -0.15529   0.00009  -0.00004   0.01599   0.01341  -0.14187
   D50        3.01207  -0.00002  -0.00003   0.01211   0.01284   3.02491
   D51        0.40304   0.00001  -0.00002  -0.01144  -0.01395   0.38909
   D52       -1.75997  -0.00011   0.00005  -0.00994  -0.01424  -1.77422
   D53       -1.71156  -0.00009  -0.00001  -0.01438  -0.01639  -1.72795
   D54        2.40861  -0.00020   0.00006  -0.01288  -0.01668   2.39193
   D55        2.37856   0.00006  -0.00001  -0.01085  -0.01631   2.36225
   D56        0.21554  -0.00005   0.00006  -0.00935  -0.01660   0.19895
   D57        0.01414  -0.00004   0.00000  -0.01216  -0.00276   0.01138
   D58        3.13015   0.00006  -0.00002  -0.00831  -0.00219   3.12796
   D59        1.95412  -0.00139   0.00033  -0.13534  -0.14485   1.80927
   D60        0.09040   0.00002   0.00003   0.00376  -0.00589   0.08451
   D61       -0.16451  -0.00170   0.00131  -0.95946  -0.92678  -1.09128
   D62       -0.06499   0.00015  -0.00004   0.01458   0.01301  -0.05198
   D63        3.10177   0.00004  -0.00002   0.01085   0.01235   3.11412
   D64       -0.17502   0.00009  -0.00005   0.00428   0.01266  -0.16237
   D65        2.93367  -0.00045   0.00011  -0.14168  -0.15835   2.77533
   D66        1.94469   0.00017  -0.00005   0.00657   0.01419   1.95887
   D67       -1.22980  -0.00037   0.00011  -0.13939  -0.15682  -1.38662
   D68       -2.38115   0.00038  -0.00003   0.00372   0.01379  -2.36737
   D69        0.72755  -0.00016   0.00012  -0.14224  -0.15722   0.57032
         Item               Value     Threshold  Converged?
 Maximum Force            0.009006     0.000450     NO 
 RMS     Force            0.001166     0.000300     NO 
 Maximum Displacement     0.548974     0.001800     NO 
 RMS     Displacement     0.108237     0.001200     NO 
 Predicted change in Energy=-2.477032D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 18:29:38 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.684061    0.673558    2.098707
      2          6           0       -3.966484    0.874551    1.296766
      3          1           0       -2.389053   -0.371103    2.145667
      4          1           0       -2.839785    0.992933    3.124104
      5          1           0       -1.856967    1.242009    1.681486
      6          6           0       -3.827818    0.524044   -0.181003
      7          8           0       -4.267965    1.237931   -1.048549
      8          8           0       -3.230727   -0.600811   -0.498731
      9          1           0       -2.916063   -1.101562    0.253657
     10          7           0       -4.480148    2.254116    1.388513
     11          1           0       -4.754894    0.228064    1.678723
     12          1           0       -4.916303    2.383765    2.290595
     13          1           0       -3.719341    2.919147    1.323711
     14          1           0       -7.226323    5.082324   -2.164920
     15          6           0       -6.493702    4.321596   -2.433677
     16          1           0       -7.354361    3.876694   -4.348562
     17          1           0       -6.198238    5.176739   -4.422842
     18          6           0       -6.403402    4.218290   -3.953933
     19          1           0       -6.719622    2.267809   -2.397681
     20          8           0       -4.741333    4.195509   -0.797081
     21          6           0       -5.188563    4.766623   -1.775348
     22          7           0       -6.888686    3.062429   -1.796005
     23          1           0       -7.871760    3.034169   -1.564552
     24          8           0       -4.547676    5.797751   -2.249376
     25          1           0       -5.629824    3.517283   -4.255723
     26          1           0       -4.945406    6.180296   -3.032579
     27         29           0       -5.815768    2.604441   -0.100054
     28         17           0       -7.325678    1.214315    0.730403
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525817   0.000000
     3  H    1.086532   2.181875   0.000000
     4  H    1.085214   2.150030   1.738130   0.000000
     5  H    1.086874   2.175568   1.760883   1.763268   0.000000
     6  C    2.554919   1.525085   2.878321   3.481350   2.805102
     7  O    3.568262   2.392371   4.040089   4.417098   3.642255
     8  O    2.944409   2.437590   2.784605   3.977159   3.168051
     9  H    2.570814   2.469106   2.095474   3.554180   2.941549
    10  N    2.495690   1.474947   3.440602   2.700676   2.826884
    11  H    2.159444   1.088773   2.484802   2.518292   3.070191
    12  H    2.818604   2.041465   3.741296   2.634592   3.321770
    13  H    2.591350   2.059654   3.642942   2.779448   2.531646
    14  H    7.632030   6.349423   8.468779   7.996163   7.640213
    15  C    6.954427   5.673196   7.735630   7.437744   6.922264
    16  H    8.581320   7.236041   9.212658   9.194466   8.574636
    17  H    8.669411   7.496897   9.403922   9.259580   8.461179
    18  C    7.939337   6.684983   8.624538   8.555753   7.828555
    19  H    6.248591   4.813509   6.808795   6.867936   6.429407
    20  O    5.002209   4.001668   5.920045   5.408148   4.815186
    21  C    6.167172   5.106817   7.043283   6.615294   5.955849
    22  N    6.209215   4.784486   6.897291   6.699544   6.381620
    23  H    6.775262   5.301158   7.444574   7.174324   7.065857
    24  O    6.973968   6.095145   7.875964   7.407931   6.591386
    25  H    7.559304   6.370311   8.160879   8.283629   7.393360
    26  H    7.859258   6.917546   8.733270   8.321485   7.493167
    27  Cu   4.286076   2.891968   5.063547   4.674252   4.549969
    28  Cl   4.869218   3.423506   5.374644   5.089407   5.550868
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.206648   0.000000
     8  O    1.312543   2.181544   0.000000
     9  H    1.913850   2.999434   0.957002   0.000000
    10  N    2.425296   2.648948   3.643261   3.872317   0.000000
    11  H    2.098965   2.948719   2.784139   2.679556   2.065089
    12  H    3.279048   3.589312   4.419186   4.505283   1.010342
    13  H    2.830626   2.958901   3.993763   4.237496   1.012567
    14  H    6.021933   4.977703   7.144159   7.916332   5.307271
    15  C    5.157797   4.047403   6.214588   7.030783   4.789364
    16  H    6.406661   5.232494   7.202333   8.103205   6.618753
    17  H    6.727530   5.534078   7.588468   8.488779   6.727957
    18  C    5.875039   4.678022   6.725178   7.626675   6.008212
    19  H    4.039418   2.981849   4.899732   5.731431   4.398942
    20  O    3.833238   3.005758   5.037422   5.700405   2.934969
    21  C    4.732127   3.718521   5.854247   6.611861   4.101775
    22  N    4.291915   3.279582   5.336938   6.109146   4.073767
    23  H    4.956652   4.059565   5.990680   6.705899   4.564221
    24  O    5.710371   4.723577   6.763187   7.518500   5.078990
    25  H    5.367499   4.163660   6.068719   7.002338   5.897012
    26  H    6.432237   5.368638   7.439350   8.242757   5.931055
    27  Cu   2.878636   2.272155   4.137031   4.718883   2.030379
    28  Cl   3.679967   3.537632   4.644791   5.003527   3.100215
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.246661   0.000000
    13  H    2.905224   1.629176   0.000000
    14  H    6.666738   5.698249   5.398963   0.000000
    15  C    6.057416   5.344355   4.876670   1.089804   0.000000
    16  H    7.509853   7.228511   6.804773   2.497645   2.146032
    17  H    7.987598   7.383380   6.653159   2.482758   2.185256
    18  C    7.096922   6.676158   6.061805   2.150423   1.526435
    19  H    4.963646   5.024474   4.824384   2.869220   2.066489
    20  O    4.676581   3.584240   2.677933   2.971970   2.401071
    21  C    5.719894   4.720596   3.895631   2.098547   1.528017
    22  N    4.965927   4.588157   4.449483   2.080883   1.465653
    23  H    5.301690   4.901012   5.059435   2.229792   2.076509
    24  O    6.818674   5.692322   4.662558   2.773828   2.449494
    25  H    6.841207   6.681935   5.927714   3.060984   2.170957
    26  H    7.593532   6.538401   5.578135   2.675997   2.492122
    27  Cu   3.152248   2.563775   2.553655   3.520404   2.975569
    28  Cl   2.912205   3.099501   4.032881   4.832624   4.512070
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741338   0.000000
    18  C    1.084777   1.086551   0.000000
    19  H    2.607171   3.582596   2.515213   0.000000
    20  O    4.420699   4.028837   3.567732   3.192425   0.000000
    21  C    3.479093   2.863017   2.553965   2.995916   1.217864
    22  N    2.719454   3.441991   2.495630   1.010949   2.625423
    23  H    2.954363   3.944756   3.044233   1.615188   3.425974
    24  O    3.996814   2.798922   2.973875   4.147269   2.171139
    25  H    1.764036   1.762049   1.086698   2.490214   3.634778
    26  H    3.583499   2.123569   2.612301   4.342637   2.996411
    27  Cu   4.694221   5.044750   4.219266   2.491859   2.042488
    28  Cl   5.734541   6.597564   5.640696   3.355899   4.230787
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.407306   0.000000
    23  H    3.200840   1.010348   0.000000
    24  O    1.303328   3.628754   4.376746   0.000000
    25  H    2.812085   2.800328   3.535827   3.224439   0.000000
    26  H    1.907414   3.876409   4.540569   0.958090   3.009344
    27  Cu   2.806248   2.058435   2.560571   4.052761   4.258807
    28  Cl   4.844062   3.160573   2.979411   6.132231   5.748133
                   26         27         28
    26  H    0.000000
    27  Cu   4.705739   0.000000
    28  Cl   6.669835   2.214031   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.02D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.747107    1.374088   -0.739871
      2          6           0       -2.660139    0.403421   -0.287740
      3          1           0       -4.610104    1.359982   -0.079879
      4          1           0       -4.109208    1.086577   -1.721661
      5          1           0       -3.376577    2.394453   -0.793314
      6          6           0       -2.031649    0.766823    1.053462
      7          8           0       -0.837693    0.737939    1.225610
      8          8           0       -2.828279    1.095214    2.043567
      9          1           0       -3.757586    1.089155    1.815083
     10          7           0       -1.573265    0.271653   -1.276077
     11          1           0       -3.076734   -0.593800   -0.155735
     12          1           0       -1.893691   -0.302343   -2.043311
     13          1           0       -1.331974    1.177697   -1.658379
     14          1           0        3.578097   -0.756769   -0.519147
     15          6           0        2.958618   -0.214476    0.194882
     16          1           0        4.141279   -0.716421    1.913840
     17          1           0        4.695433    0.732705    1.123142
     18          6           0        3.803441    0.179318    1.403685
     19          1           0        1.577370   -0.985268    1.524698
     20          8           0        1.239893    1.031926   -0.926550
     21          6           0        2.405473    0.982630   -0.577000
     22          7           0        1.816880   -1.063894    0.545682
     23          1           0        1.994550   -2.044402    0.378823
     24          8           0        3.200005    1.965144   -0.896451
     25          1           0        3.232125    0.783350    2.103439
     26          1           0        4.094697    1.868442   -0.567646
     27         29           0        0.065113   -0.556682   -0.408888
     28         17           0       -0.900852   -2.529205   -0.129608
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7623263      0.3403848      0.2993999
 Leave Link  202 at Thu Jul 22 18:29:38 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1576.3122526513 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 18:29:39 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.68D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.31D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 18:29:39 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 18:29:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998686    0.050848   -0.000038    0.006419 Ang=   5.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05367516194    
 Leave Link  401 at Thu Jul 22 18:29:42 2021, MaxMem=  4294967296 cpu:        39.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.46174192652    
 DIIS: error= 7.34D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.46174192652     IErMin= 1 ErrMin= 7.34D-03
 ErrMax= 7.34D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.34D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.39D-03 MaxDP=4.38D-01              OVMax= 3.05D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.87D-03    CP:  9.72D-01
 E= -2747.48954526085     Delta-E=       -0.027803334335 Rises=F Damp=F
 DIIS: error= 6.90D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.48954526085     IErMin= 2 ErrMin= 6.90D-04
 ErrMax= 6.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 1.74D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.90D-03
 Coeff-Com: -0.454D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.450D-01 0.105D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.54D-03 MaxDP=2.23D-01 DE=-2.78D-02 OVMax= 1.17D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.40D-04    CP:  9.60D-01  1.06D+00
 E= -2747.49071050783     Delta-E=       -0.001165246974 Rises=F Damp=F
 DIIS: error= 3.14D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49071050783     IErMin= 3 ErrMin= 3.14D-04
 ErrMax= 3.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-04 BMatP= 2.19D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03
 Coeff-Com: -0.221D-01 0.330D+00 0.692D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.221D-01 0.329D+00 0.693D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.36D-04 MaxDP=5.34D-02 DE=-1.17D-03 OVMax= 4.15D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.15D-04    CP:  9.62D-01  1.05D+00  7.97D-01
 E= -2747.49084622134     Delta-E=       -0.000135713514 Rises=F Damp=F
 DIIS: error= 2.80D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49084622134     IErMin= 4 ErrMin= 2.80D-04
 ErrMax= 2.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 7.58D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03
 Coeff-Com: -0.493D-03-0.103D+00 0.421D+00 0.682D+00
 Coeff-En:   0.000D+00 0.000D+00 0.102D+00 0.898D+00
 Coeff:     -0.492D-03-0.103D+00 0.421D+00 0.683D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=4.10D-04 MaxDP=6.93D-02 DE=-1.36D-04 OVMax= 2.66D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.30D-04    CP:  9.59D-01  1.05D+00  1.10D+00  8.11D-01
 E= -2747.49093268367     Delta-E=       -0.000086462331 Rises=F Damp=F
 DIIS: error= 9.26D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49093268367     IErMin= 5 ErrMin= 9.26D-05
 ErrMax= 9.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.87D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.737D-01 0.167D+00 0.332D+00 0.573D+00
 Coeff:      0.120D-02-0.737D-01 0.167D+00 0.332D+00 0.573D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.00D-05 MaxDP=1.23D-02 DE=-8.65D-05 OVMax= 1.42D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.91D-05    CP:  9.59D-01  1.05D+00  1.08D+00  9.30D-01  9.79D-01
 E= -2747.49094661328     Delta-E=       -0.000013929614 Rises=F Damp=F
 DIIS: error= 7.58D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49094661328     IErMin= 6 ErrMin= 7.58D-05
 ErrMax= 7.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 3.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-03 0.515D-02-0.620D-01-0.795D-01 0.180D+00 0.956D+00
 Coeff:      0.465D-03 0.515D-02-0.620D-01-0.795D-01 0.180D+00 0.956D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.59D-02 DE=-1.39D-05 OVMax= 2.49D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.51D-05    CP:  9.58D-01  1.05D+00  1.12D+00  9.15D-01  1.32D+00
                    CP:  1.79D+00
 E= -2747.49096149329     Delta-E=       -0.000014880001 Rises=F Damp=F
 DIIS: error= 6.87D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49096149329     IErMin= 7 ErrMin= 6.87D-05
 ErrMax= 6.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-03 0.367D-01-0.107D+00-0.187D+00-0.200D+00 0.472D+00
 Coeff-Com:  0.986D+00
 Coeff:     -0.327D-03 0.367D-01-0.107D+00-0.187D+00-0.200D+00 0.472D+00
 Coeff:      0.986D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=9.22D-05 MaxDP=1.08D-02 DE=-1.49D-05 OVMax= 3.00D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.51D-05    CP:  9.58D-01  1.06D+00  1.10D+00  9.74D-01  1.55D+00
                    CP:  2.72D+00  1.99D+00
 E= -2747.49097590908     Delta-E=       -0.000014415790 Rises=F Damp=F
 DIIS: error= 5.65D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49097590908     IErMin= 8 ErrMin= 5.65D-05
 ErrMax= 5.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 6.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-03 0.668D-02 0.116D-01 0.683D-02-0.163D+00-0.509D+00
 Coeff-Com:  0.193D+00 0.145D+01
 Coeff:     -0.402D-03 0.668D-02 0.116D-01 0.683D-02-0.163D+00-0.509D+00
 Coeff:      0.193D+00 0.145D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=2.01D-02 DE=-1.44D-05 OVMax= 4.25D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.29D-05    CP:  9.57D-01  1.06D+00  1.10D+00  9.78D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00
 E= -2747.49099106602     Delta-E=       -0.000015156949 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49099106602     IErMin= 9 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 3.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-03-0.384D-01 0.124D+00 0.210D+00 0.164D+00-0.786D+00
 Coeff-Com: -0.102D+01 0.625D+00 0.172D+01
 Coeff:      0.187D-03-0.384D-01 0.124D+00 0.210D+00 0.164D+00-0.786D+00
 Coeff:     -0.102D+01 0.625D+00 0.172D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.83D-04 MaxDP=3.40D-02 DE=-1.52D-05 OVMax= 6.80D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  9.54D-01  1.06D+00  1.10D+00  9.53D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49100374627     Delta-E=       -0.000012680248 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49100374627     IErMin=10 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 2.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03-0.156D-01 0.406D-01 0.733D-01 0.978D-01-0.151D+00
 Coeff-Com: -0.424D+00-0.125D+00 0.627D+00 0.876D+00
 Coeff:      0.166D-03-0.156D-01 0.406D-01 0.733D-01 0.978D-01-0.151D+00
 Coeff:     -0.424D+00-0.125D+00 0.627D+00 0.876D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=7.94D-05 MaxDP=9.55D-03 DE=-1.27D-05 OVMax= 1.85D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.06D-05    CP:  9.54D-01  1.06D+00  1.09D+00  9.42D-01  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
 E= -2747.49100477366     Delta-E=       -0.000001027391 Rises=F Damp=F
 DIIS: error= 5.77D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49100477366     IErMin=11 ErrMin= 5.77D-06
 ErrMax= 5.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 3.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-04 0.208D-02-0.987D-02-0.160D-01 0.459D-02 0.914D-01
 Coeff-Com:  0.543D-01-0.160D+00-0.109D+00 0.279D+00 0.864D+00
 Coeff:      0.183D-04 0.208D-02-0.987D-02-0.160D-01 0.459D-02 0.914D-01
 Coeff:      0.543D-01-0.160D+00-0.109D+00 0.279D+00 0.864D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.89D-05 MaxDP=4.92D-03 DE=-1.03D-06 OVMax= 3.88D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.56D-06    CP:  9.54D-01  1.06D+00  1.10D+00  9.35D-01  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.24D+00
 E= -2747.49100488857     Delta-E=       -0.000000114911 Rises=F Damp=F
 DIIS: error= 4.64D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49100488857     IErMin=12 ErrMin= 4.64D-06
 ErrMax= 4.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 7.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-04 0.368D-02-0.111D-01-0.204D-01-0.125D-01 0.562D-01
 Coeff-Com:  0.105D+00-0.453D-01-0.157D+00-0.482D-01 0.370D+00 0.759D+00
 Coeff:     -0.227D-04 0.368D-02-0.111D-01-0.204D-01-0.125D-01 0.562D-01
 Coeff:      0.105D+00-0.453D-01-0.157D+00-0.482D-01 0.370D+00 0.759D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=2.03D-03 DE=-1.15D-07 OVMax= 1.03D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.53D-01  1.06D+00  1.10D+00  9.30D-01  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.33D+00  1.39D+00
 E= -2747.49100493081     Delta-E=       -0.000000042237 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49100493081     IErMin=13 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 3.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04-0.180D-03 0.207D-02 0.237D-02-0.874D-03-0.322D-01
 Coeff-Com:  0.848D-03 0.520D-01 0.173D-01-0.113D+00-0.263D+00 0.136D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.118D-04-0.180D-03 0.207D-02 0.237D-02-0.874D-03-0.322D-01
 Coeff:      0.848D-03 0.520D-01 0.173D-01-0.113D+00-0.263D+00 0.136D+00
 Coeff:      0.120D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.87D-06 MaxDP=1.33D-03 DE=-4.22D-08 OVMax= 1.39D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  9.53D-01  1.06D+00  1.10D+00  9.25D-01  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.40D+00  1.60D+00  1.94D+00
 E= -2747.49100497471     Delta-E=       -0.000000043896 Rises=F Damp=F
 DIIS: error= 3.52D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49100497471     IErMin=14 ErrMin= 3.52D-06
 ErrMax= 3.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-04-0.253D-02 0.801D-02 0.148D-01 0.674D-02-0.469D-01
 Coeff-Com: -0.727D-01 0.514D-01 0.111D+00-0.517D-02-0.355D+00-0.527D+00
 Coeff-Com:  0.371D+00 0.145D+01
 Coeff:      0.107D-04-0.253D-02 0.801D-02 0.148D-01 0.674D-02-0.469D-01
 Coeff:     -0.727D-01 0.514D-01 0.111D+00-0.517D-02-0.355D+00-0.527D+00
 Coeff:      0.371D+00 0.145D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.34D-06 MaxDP=1.22D-03 DE=-4.39D-08 OVMax= 2.13D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.53D-01  1.06D+00  1.10D+00  9.22D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.49D+00  1.77D+00  3.00D+00  2.20D+00
 E= -2747.49100502091     Delta-E=       -0.000000046206 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49100502091     IErMin=15 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.734D-03 0.111D-02 0.390D-02 0.812D-03 0.118D-01
 Coeff-Com: -0.315D-01-0.162D-01 0.269D-01 0.787D-01 0.487D-01-0.321D+00
 Coeff-Com: -0.837D+00 0.677D+00 0.136D+01
 Coeff:      0.115D-04-0.734D-03 0.111D-02 0.390D-02 0.812D-03 0.118D-01
 Coeff:     -0.315D-01-0.162D-01 0.269D-01 0.787D-01 0.487D-01-0.321D+00
 Coeff:     -0.837D+00 0.677D+00 0.136D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.44D-03 DE=-4.62D-08 OVMax= 2.39D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  9.53D-01  1.06D+00  1.10D+00  9.20D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.60D+00  1.92D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2747.49100504853     Delta-E=       -0.000000027618 Rises=F Damp=F
 DIIS: error= 9.81D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49100504853     IErMin=16 ErrMin= 9.81D-07
 ErrMax= 9.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 6.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-05 0.888D-03-0.311D-02-0.486D-02-0.385D-02 0.243D-01
 Coeff-Com:  0.192D-01-0.219D-01-0.389D-01 0.187D-01 0.146D+00 0.141D+00
 Coeff-Com: -0.359D+00-0.391D+00 0.339D+00 0.113D+01
 Coeff:     -0.245D-05 0.888D-03-0.311D-02-0.486D-02-0.385D-02 0.243D-01
 Coeff:      0.192D-01-0.219D-01-0.389D-01 0.187D-01 0.146D+00 0.141D+00
 Coeff:     -0.359D+00-0.391D+00 0.339D+00 0.113D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.55D-06 MaxDP=6.84D-04 DE=-2.76D-08 OVMax= 1.08D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.93D-07    CP:  9.53D-01  1.06D+00  1.10D+00  9.20D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.66D+00  1.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00
 E= -2747.49100505294     Delta-E=       -0.000000004411 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49100505294     IErMin=17 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-05 0.212D-03-0.586D-03-0.102D-02-0.113D-02 0.227D-02
 Coeff-Com:  0.527D-02 0.111D-02-0.908D-02-0.962D-02 0.130D-01 0.751D-01
 Coeff-Com:  0.939D-01-0.170D+00-0.184D+00 0.142D+00 0.104D+01
 Coeff:     -0.187D-05 0.212D-03-0.586D-03-0.102D-02-0.113D-02 0.227D-02
 Coeff:      0.527D-02 0.111D-02-0.908D-02-0.962D-02 0.130D-01 0.751D-01
 Coeff:      0.939D-01-0.170D+00-0.184D+00 0.142D+00 0.104D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.40D-04 DE=-4.41D-09 OVMax= 1.83D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.77D-07    CP:  9.53D-01  1.06D+00  1.10D+00  9.20D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.68D+00  1.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  1.42D+00
 E= -2747.49100505331     Delta-E=       -0.000000000366 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49100505331     IErMin=18 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-11 BMatP= 2.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-06-0.137D-03 0.473D-03 0.834D-03 0.287D-03-0.346D-02
 Coeff-Com: -0.380D-02 0.477D-02 0.583D-02-0.466D-02-0.255D-01-0.144D-01
 Coeff-Com:  0.749D-01 0.510D-01-0.841D-01-0.191D+00 0.995D-01 0.109D+01
 Coeff:      0.220D-06-0.137D-03 0.473D-03 0.834D-03 0.287D-03-0.346D-02
 Coeff:     -0.380D-02 0.477D-02 0.583D-02-0.466D-02-0.255D-01-0.144D-01
 Coeff:      0.749D-01 0.510D-01-0.841D-01-0.191D+00 0.995D-01 0.109D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.22D-07 MaxDP=8.63D-05 DE=-3.66D-10 OVMax= 7.02D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.36D-08    CP:  9.53D-01  1.06D+00  1.10D+00  9.20D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.68D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.60D+00  1.59D+00
 E= -2747.49100505340     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49100505340     IErMin=19 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 6.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-06-0.490D-04 0.141D-03 0.282D-03 0.124D-03-0.510D-03
 Coeff-Com: -0.158D-02 0.533D-03 0.214D-02 0.983D-03-0.586D-02-0.149D-01
 Coeff-Com: -0.120D-01 0.396D-01 0.279D-01-0.451D-01-0.210D+00 0.126D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.289D-06-0.490D-04 0.141D-03 0.282D-03 0.124D-03-0.510D-03
 Coeff:     -0.158D-02 0.533D-03 0.214D-02 0.983D-03-0.586D-02-0.149D-01
 Coeff:     -0.120D-01 0.396D-01 0.279D-01-0.451D-01-0.210D+00 0.126D+00
 Coeff:      0.109D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=3.56D-05 DE=-9.00D-11 OVMax= 4.47D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.34D-08    CP:  9.53D-01  1.06D+00  1.10D+00  9.20D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.68D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.65D+00  1.84D+00  1.50D+00
 E= -2747.49100505338     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49100505340     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 2.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.965D-07 0.541D-04-0.185D-03-0.326D-03-0.105D-03 0.132D-02
 Coeff-Com:  0.150D-02-0.182D-02-0.226D-02 0.165D-02 0.960D-02 0.518D-02
 Coeff-Com: -0.281D-01-0.190D-01 0.315D-01 0.744D-01-0.376D-01-0.421D+00
 Coeff-Com:  0.281D-02 0.138D+01
 Coeff:     -0.965D-07 0.541D-04-0.185D-03-0.326D-03-0.105D-03 0.132D-02
 Coeff:      0.150D-02-0.182D-02-0.226D-02 0.165D-02 0.960D-02 0.518D-02
 Coeff:     -0.281D-01-0.190D-01 0.315D-01 0.744D-01-0.376D-01-0.421D+00
 Coeff:      0.281D-02 0.138D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=2.18D-05 DE= 2.09D-11 OVMax= 5.49D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49100505390     Delta-E=       -0.000000000528 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49100505390     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-12 BMatP= 1.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-04-0.128D-03-0.280D-03 0.945D-05 0.408D-03 0.165D-02
 Coeff-Com: -0.996D-03-0.194D-02-0.102D-03 0.696D-02 0.121D-01 0.541D-02
 Coeff-Com: -0.355D-01-0.189D-01 0.502D-01 0.177D+00-0.188D+00-0.994D+00
 Coeff-Com:  0.229D+00 0.176D+01
 Coeff:      0.421D-04-0.128D-03-0.280D-03 0.945D-05 0.408D-03 0.165D-02
 Coeff:     -0.996D-03-0.194D-02-0.102D-03 0.696D-02 0.121D-01 0.541D-02
 Coeff:     -0.355D-01-0.189D-01 0.502D-01 0.177D+00-0.188D+00-0.994D+00
 Coeff:      0.229D+00 0.176D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=3.03D-05 DE=-5.28D-10 OVMax= 8.95D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00
 E= -2747.49100505391     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 6.56D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49100505391     IErMin=20 ErrMin= 6.56D-08
 ErrMax= 6.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 9.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04-0.840D-05 0.490D-04-0.519D-03 0.270D-03 0.463D-03
 Coeff-Com:  0.515D-04-0.113D-02-0.182D-02 0.364D-02 0.205D-01-0.639D-02
 Coeff-Com: -0.311D-01-0.243D-01 0.114D+00 0.206D+00-0.506D+00-0.898D+00
 Coeff-Com:  0.850D+00 0.127D+01
 Coeff:      0.171D-04-0.840D-05 0.490D-04-0.519D-03 0.270D-03 0.463D-03
 Coeff:      0.515D-04-0.113D-02-0.182D-02 0.364D-02 0.205D-01-0.639D-02
 Coeff:     -0.311D-01-0.243D-01 0.114D+00 0.206D+00-0.506D+00-0.898D+00
 Coeff:      0.850D+00 0.127D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=2.02D-05 DE=-5.46D-12 OVMax= 8.56D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.79D+00
 E= -2747.49100505392     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49100505392     IErMin=20 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-13 BMatP= 4.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.324D-04 0.120D-04-0.916D-04 0.139D-03 0.106D-03
 Coeff-Com: -0.174D-03-0.114D-02-0.150D-02 0.506D-03 0.638D-02 0.477D-03
 Coeff-Com: -0.143D-01-0.293D-01 0.823D-01 0.197D+00-0.226D+00-0.364D+00
 Coeff-Com:  0.244D+00 0.111D+01
 Coeff:      0.106D-04-0.324D-04 0.120D-04-0.916D-04 0.139D-03 0.106D-03
 Coeff:     -0.174D-03-0.114D-02-0.150D-02 0.506D-03 0.638D-02 0.477D-03
 Coeff:     -0.143D-01-0.293D-01 0.823D-01 0.197D+00-0.226D+00-0.364D+00
 Coeff:      0.244D+00 0.111D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.72D-08 MaxDP=1.90D-05 DE=-1.00D-11 OVMax= 3.03D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  1.00D+00  1.94D+00  1.86D+00
 E= -2747.49100505396     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 4.58D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49100505396     IErMin=20 ErrMin= 4.58D-09
 ErrMax= 4.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 6.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-05 0.267D-04-0.120D-04-0.270D-04 0.152D-04 0.427D-04
 Coeff-Com: -0.944D-05-0.515D-03-0.178D-02 0.144D-02 0.323D-02 0.182D-03
 Coeff-Com: -0.186D-01-0.112D-01 0.996D-01 0.717D-01-0.179D+00-0.125D+00
 Coeff-Com:  0.239D+00 0.921D+00
 Coeff:     -0.198D-05 0.267D-04-0.120D-04-0.270D-04 0.152D-04 0.427D-04
 Coeff:     -0.944D-05-0.515D-03-0.178D-02 0.144D-02 0.323D-02 0.182D-03
 Coeff:     -0.186D-01-0.112D-01 0.996D-01 0.717D-01-0.179D+00-0.125D+00
 Coeff:      0.239D+00 0.921D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.30D-08 MaxDP=6.94D-06 DE=-4.27D-11 OVMax= 5.56D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.31D-09    CP:  1.00D+00  1.94D+00  2.12D+00  1.01D+00
 E= -2747.49100505392     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 2.62D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49100505396     IErMin=20 ErrMin= 2.62D-09
 ErrMax= 2.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-14 BMatP= 1.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04-0.142D-04-0.380D-04 0.132D-04 0.102D-03 0.996D-04
 Coeff-Com: -0.533D-03-0.185D-02 0.944D-03 0.293D-02 0.155D-02-0.978D-02
 Coeff-Com: -0.119D-01 0.474D-01 0.623D-01-0.732D-01-0.964D-01-0.968D-02
 Coeff-Com:  0.385D+00 0.703D+00
 Coeff:      0.247D-04-0.142D-04-0.380D-04 0.132D-04 0.102D-03 0.996D-04
 Coeff:     -0.533D-03-0.185D-02 0.944D-03 0.293D-02 0.155D-02-0.978D-02
 Coeff:     -0.119D-01 0.474D-01 0.623D-01-0.732D-01-0.964D-01-0.968D-02
 Coeff:      0.385D+00 0.703D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.70D-06 DE= 3.91D-11 OVMax= 9.40D-08

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.91D-09    CP:  1.00D+00  1.94D+00  2.23D+00  9.97D-01  1.27D+00
 E= -2747.49100505392     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.91D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49100505396     IErMin=20 ErrMin= 1.91D-09
 ErrMax= 1.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-15 BMatP= 3.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04-0.122D-04-0.199D-04 0.124D-04 0.966D-04 0.139D-03
 Coeff-Com:  0.178D-03-0.431D-03-0.472D-03 0.414D-03 0.367D-02-0.127D-02
 Coeff-Com: -0.233D-01-0.588D-02 0.417D-01 0.183D-01-0.684D-01-0.184D+00
 Coeff-Com:  0.692D-01 0.115D+01
 Coeff:      0.152D-04-0.122D-04-0.199D-04 0.124D-04 0.966D-04 0.139D-03
 Coeff:      0.178D-03-0.431D-03-0.472D-03 0.414D-03 0.367D-02-0.127D-02
 Coeff:     -0.233D-01-0.588D-02 0.417D-01 0.183D-01-0.684D-01-0.184D+00
 Coeff:      0.692D-01 0.115D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=2.35D-06 DE= 9.09D-13 OVMax= 9.17D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.93D-09    CP:  1.00D+00  1.95D+00  2.24D+00  9.60D-01  1.49D+00
                    CP:  1.67D+00
 E= -2747.49100505387     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 1.51D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.49100505396     IErMin=20 ErrMin= 1.51D-09
 ErrMax= 1.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-15 BMatP= 8.34D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-1.85D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-1.93D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-1.95D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-1.96D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.96D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.314D-03-0.320D-04-0.505D-03-0.432D-03 0.172D-02 0.138D-02
 Coeff-Com: -0.126D-01-0.114D-01 0.209D-01 0.201D-01-0.438D-02-0.834D-01
 Coeff-Com: -0.131D+00 0.258D-01 0.117D+01
 Coeff:      0.314D-03-0.320D-04-0.505D-03-0.432D-03 0.172D-02 0.138D-02
 Coeff:     -0.126D-01-0.114D-01 0.209D-01 0.201D-01-0.438D-02-0.834D-01
 Coeff:     -0.131D+00 0.258D-01 0.117D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.60D-09 MaxDP=4.11D-07 DE= 5.09D-11 OVMax= 7.84D-08

 SCF Done:  E(UBHandHLYP) =  -2747.49100505     A.U. after   27 cycles
            NFock= 27  Conv=0.26D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739228240367D+03 PE=-9.660744511971D+03 EE= 2.597713013899D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Thu Jul 22 18:33:26 2021, MaxMem=  4294967296 cpu:      3579.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12894282D+03


 **** Warning!!: The largest beta MO coefficient is  0.12311185D+03

 Leave Link  801 at Thu Jul 22 18:33:26 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 18:33:26 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 18:33:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 18:37:47 2021, MaxMem=  4294967296 cpu:      4128.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+02 2.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.37D+01 6.01D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-03 5.74D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-05 7.38D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.78D-07 4.26D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-09 3.50D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-11 4.22D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-13 2.81D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-15 3.37D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 18:55:47 2021, MaxMem=  4294967296 cpu:     17274.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 18:55:48 2021, MaxMem=  4294967296 cpu:        12.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 18:55:48 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 18:59:26 2021, MaxMem=  4294967296 cpu:      3481.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.38914937D+00 1.45054449D+00-4.52251680D-01
 Polarizability= 1.50506181D+02 2.55027803D+00 1.15556878D+02
                 4.88004163D+00-2.91360340D+00 1.03758171D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000065880   -0.000189322   -0.000089296
      2        6          -0.000099722    0.000121885    0.000287091
      3        1           0.000045741   -0.000046535   -0.000000980
      4        1          -0.000039006   -0.000009032   -0.000023784
      5        1           0.000012734    0.000037863    0.000056608
      6        6           0.000761087   -0.000036634    0.000951943
      7        8          -0.000955207   -0.000348266   -0.000735192
      8        8           0.000138868    0.000168558   -0.000266929
      9        1          -0.000023004    0.000061126    0.000067868
     10        7           0.001703169   -0.000467916    0.000658453
     11        1           0.000043463    0.000182460   -0.000055330
     12        1          -0.000288722   -0.000146154   -0.000173354
     13        1          -0.000001792   -0.000083519   -0.000104938
     14        1          -0.000123218   -0.000208334   -0.000079408
     15        6           0.002049345    0.000407747    0.001346419
     16        1          -0.000045263    0.000048334    0.000065177
     17        1           0.000032691   -0.000030709    0.000019609
     18        6           0.000454820    0.000204640    0.000151441
     19        1           0.000660510   -0.000223330   -0.001348158
     20        8          -0.003768028    0.003263591   -0.001325117
     21        6           0.001250243   -0.001915316    0.000886096
     22        7          -0.001408728   -0.001327111    0.002815021
     23        1           0.000251958    0.000480895   -0.000193287
     24        8          -0.000541122   -0.000352702   -0.000139218
     25        1          -0.000021364    0.000003524    0.000020416
     26        1           0.000034625    0.000133341   -0.000052490
     27       29           0.000540300   -0.001916505   -0.002445977
     28       17          -0.000730258    0.002187422   -0.000292685
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003768028 RMS     0.000953468
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 18:59:26 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006692600 RMS     0.000937899
 Search for a local minimum.
 Step number  18 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .93790D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.32D-03 DEPred=-2.48D-03 R= 9.37D-01
 TightC=F SS=  1.41D+00  RLast= 1.01D+00 DXNew= 1.2613D+00 3.0432D+00
 Trust test= 9.37D-01 RLast= 1.01D+00 DXMaxT set to 1.26D+00
 ITU=  1  0 -1  0 -1  1  1  1  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00015   0.00116   0.00205   0.00255   0.00276
     Eigenvalues ---    0.00362   0.00466   0.00972   0.01182   0.01272
     Eigenvalues ---    0.01971   0.02378   0.02594   0.02749   0.03297
     Eigenvalues ---    0.03374   0.03809   0.03896   0.03997   0.04027
     Eigenvalues ---    0.04244   0.04439   0.04707   0.04792   0.04870
     Eigenvalues ---    0.05074   0.05309   0.05506   0.05795   0.06550
     Eigenvalues ---    0.06651   0.06818   0.08110   0.10640   0.10973
     Eigenvalues ---    0.12398   0.13181   0.13287   0.14161   0.15529
     Eigenvalues ---    0.15667   0.15861   0.15961   0.16650   0.16912
     Eigenvalues ---    0.18088   0.18907   0.19729   0.20061   0.20369
     Eigenvalues ---    0.23073   0.23481   0.28217   0.28298   0.29453
     Eigenvalues ---    0.32291   0.32434   0.33104   0.35293   0.35406
     Eigenvalues ---    0.35853   0.35881   0.36029   0.36127   0.36741
     Eigenvalues ---    0.36827   0.38252   0.40166   0.46504   0.47633
     Eigenvalues ---    0.50131   0.52367   0.55560   0.56652   0.57044
     Eigenvalues ---    0.84069   0.91969   2.76339
 RFO step:  Lambda=-1.33183549D-03 EMin= 1.53568122D-04
 Quintic linear search produced a step of  0.21821.
 Iteration  1 RMS(Cart)=  0.07138936 RMS(Int)=  0.01189791
 Iteration  2 RMS(Cart)=  0.01545820 RMS(Int)=  0.00486629
 Iteration  3 RMS(Cart)=  0.00075681 RMS(Int)=  0.00484711
 Iteration  4 RMS(Cart)=  0.00002198 RMS(Int)=  0.00484710
 Iteration  5 RMS(Cart)=  0.00000073 RMS(Int)=  0.00484710
 ITry= 1 IFail=0 DXMaxC= 4.41D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88338   0.00007  -0.00001  -0.00078  -0.00079   2.88259
    R2        2.05325   0.00006   0.00005   0.00058   0.00063   2.05388
    R3        2.05076  -0.00002  -0.00004  -0.00015  -0.00019   2.05057
    R4        2.05389   0.00001   0.00005   0.00001   0.00005   2.05395
    R5        2.88199   0.00027   0.00030   0.00048   0.00078   2.88277
    R6        2.78725  -0.00112   0.00045  -0.00406  -0.00361   2.78363
    R7        2.05748  -0.00016   0.00018   0.00104   0.00121   2.05870
    R8        2.28023   0.00203   0.00081   0.00204   0.00285   2.28308
    R9        2.48035  -0.00010  -0.00049  -0.00163  -0.00212   2.47822
   R10        4.29375   0.00114  -0.00231  -0.03908  -0.04139   4.25237
   R11        1.80847   0.00001   0.00012   0.00004   0.00016   1.80863
   R12        1.90927  -0.00005   0.00011  -0.00007   0.00004   1.90931
   R13        1.91347  -0.00005   0.00009  -0.00049  -0.00040   1.91308
   R14        2.05943  -0.00008  -0.00003  -0.00005  -0.00007   2.05936
   R15        2.88454  -0.00025   0.00005   0.00003   0.00008   2.88462
   R16        3.90510   0.00018   0.00053  -0.00774  -0.00579   3.89931
   R17        2.88753  -0.00196   0.00121  -0.01057  -0.00317   2.88436
   R18        2.76968   0.00033  -0.00027   0.00231   0.00314   2.77282
   R19        2.04993   0.00000   0.00000   0.00001   0.00001   2.04994
   R20        2.05328  -0.00003  -0.00003  -0.00014  -0.00017   2.05312
   R21        2.05356  -0.00002   0.00000   0.00001   0.00002   2.05358
   R22        1.91042   0.00049  -0.00070   0.00246   0.00105   1.91147
   R23        3.05226   0.00033   0.00065   0.00911   0.00940   3.06166
   R24        2.30143  -0.00344   0.00051  -0.00494  -0.00162   2.29981
   R25        3.85974  -0.00003   0.00305   0.00395   0.00328   3.86303
   R26        2.46293  -0.00035   0.00012   0.00002   0.00014   2.46307
   R27        1.90928  -0.00047   0.00044  -0.00108  -0.00059   1.90869
   R28        3.88988  -0.00153  -0.00203  -0.00619  -0.01238   3.87750
   R29        1.81053   0.00008   0.00001  -0.00007  -0.00006   1.81047
   R30        4.18391  -0.00099   0.00168  -0.01085  -0.00917   4.17475
    A1        1.95797   0.00004   0.00004   0.00107   0.00111   1.95908
    A2        1.91478  -0.00008  -0.00010  -0.00142  -0.00152   1.91326
    A3        1.94867   0.00005  -0.00007   0.00145   0.00138   1.95005
    A4        1.85572   0.00001   0.00004  -0.00269  -0.00265   1.85307
    A5        1.88897  -0.00002   0.00025   0.00228   0.00253   1.89150
    A6        1.89440  -0.00001  -0.00016  -0.00092  -0.00108   1.89332
    A7        1.98513  -0.00030   0.00028   0.00664   0.00691   1.99204
    A8        1.96408  -0.00065  -0.00102   0.00491   0.00388   1.96796
    A9        1.92412   0.00009   0.00002  -0.00272  -0.00269   1.92143
   A10        1.88273   0.00071   0.00106  -0.00288  -0.00185   1.88088
   A11        1.84347  -0.00007  -0.00084  -0.00534  -0.00618   1.83729
   A12        1.85602   0.00029   0.00055  -0.00176  -0.00121   1.85480
   A13        2.12648   0.00373   0.00052  -0.00217  -0.00168   2.12480
   A14        2.06336  -0.00165   0.00028   0.00453   0.00477   2.06813
   A15        2.09315  -0.00208  -0.00084  -0.00248  -0.00336   2.08980
   A16        1.87986   0.00669  -0.00149   0.02168   0.02019   1.90005
   A17        1.99072  -0.00017   0.00018  -0.00124  -0.00106   1.98966
   A18        1.90276   0.00002   0.00014   0.00317   0.00330   1.90606
   A19        1.92693  -0.00006  -0.00034   0.00516   0.00480   1.93173
   A20        1.87257   0.00017  -0.00038   0.00365   0.00324   1.87581
   A21        1.90988   0.00018   0.00053  -0.00167  -0.00068   1.90920
   A22        2.23440  -0.00016  -0.00074  -0.00545  -0.00613   2.22827
   A23        1.83863  -0.00021  -0.00058   0.00207   0.00008   1.83871
   A24        1.88729  -0.00023   0.00018  -0.00122  -0.00095   1.88634
   A25        1.52734  -0.00013  -0.00032  -0.00546  -0.00642   1.52091
   A26        1.98043  -0.00037   0.00012  -0.00296  -0.00258   1.97785
   A27        1.97264   0.00010  -0.00042   0.00038  -0.00152   1.97112
   A28        1.95555   0.00060   0.00112   0.01079   0.01337   1.96892
   A29        1.86811   0.00051   0.00015   0.00360   0.00585   1.87395
   A30        1.90897  -0.00010   0.00002  -0.00002   0.00000   1.90897
   A31        1.96198   0.00001  -0.00003   0.00064   0.00061   1.96259
   A32        1.94159   0.00000  -0.00025   0.00000  -0.00026   1.94134
   A33        1.86117   0.00004   0.00039  -0.00060  -0.00021   1.86096
   A34        1.89640   0.00006  -0.00002   0.00030   0.00028   1.89668
   A35        1.89100   0.00000  -0.00007  -0.00035  -0.00042   1.89058
   A36        1.17604  -0.00027  -0.00044   0.00010   0.00056   1.17659
   A37        2.03337   0.00068  -0.00197   0.00299  -0.00672   2.02665
   A38        2.12135  -0.00008   0.00097  -0.00304   0.00109   2.12245
   A39        2.08717  -0.00043  -0.00048   0.00028  -0.00184   2.08532
   A40        2.07440   0.00051  -0.00049   0.00269   0.00062   2.07502
   A41        1.96700  -0.00037  -0.00057  -0.00222  -0.00088   1.96612
   A42        1.99231  -0.00064   0.00074  -0.00082  -0.00559   1.98672
   A43        1.80113   0.00040  -0.00198   0.01719   0.01509   1.81622
   A44        1.88830   0.00086  -0.00005  -0.00989  -0.00706   1.88124
   A45        1.99224   0.00021  -0.00014   0.00099   0.00084   1.99308
   A46        1.53848   0.00076   0.01335   0.06027   0.07027   1.60876
   A47        1.81680   0.00150   0.01860   0.05775   0.07821   1.89501
   A48        1.38951  -0.00036   0.00088  -0.00231   0.00695   1.39646
   A49        2.92139  -0.00241  -0.01956  -0.11974  -0.14272   2.77866
   A50        1.66420  -0.00078   0.00753  -0.03208   0.01809   1.68229
   A51        2.92799   0.00040   0.01423   0.05796   0.07723   3.00522
   A52        1.72476  -0.00076  -0.03032  -0.03954  -0.07156   1.65320
    D1       -1.13764   0.00015   0.00173  -0.00205  -0.00031  -1.13795
    D2        2.99782  -0.00006   0.00090  -0.00728  -0.00639   2.99142
    D3        0.92899  -0.00007   0.00085  -0.00640  -0.00555   0.92344
    D4        3.08715   0.00016   0.00172   0.00156   0.00329   3.09044
    D5        0.93943  -0.00005   0.00089  -0.00367  -0.00279   0.93663
    D6       -1.12940  -0.00006   0.00084  -0.00279  -0.00195  -1.13135
    D7        0.98627   0.00018   0.00203   0.00273   0.00477   0.99104
    D8       -1.16146  -0.00003   0.00120  -0.00250  -0.00131  -1.16277
    D9        3.05290  -0.00003   0.00115  -0.00162  -0.00046   3.05243
   D10       -2.35644  -0.00031  -0.01271  -0.06643  -0.07915  -2.43560
   D11        0.80613  -0.00059  -0.00771  -0.05983  -0.06753   0.73860
   D12       -0.16484  -0.00081  -0.01302  -0.05753  -0.07057  -0.23540
   D13        2.99773  -0.00109  -0.00802  -0.05093  -0.05894   2.93879
   D14        1.81437  -0.00020  -0.01232  -0.06334  -0.07566   1.73871
   D15       -1.30624  -0.00048  -0.00732  -0.05674  -0.06403  -1.37028
   D16       -1.32270  -0.00025   0.00087  -0.00304  -0.00218  -1.32488
   D17        0.73022  -0.00006   0.00029   0.00632   0.00661   0.73683
   D18        2.75646   0.00006   0.00043  -0.01291  -0.01248   2.74398
   D19       -1.47380   0.00024  -0.00015  -0.00356  -0.00370  -1.47750
   D20        0.78566  -0.00033   0.00066  -0.00466  -0.00401   0.78165
   D21        2.83858  -0.00014   0.00008   0.00470   0.00478   2.84336
   D22       -0.33195  -0.00208   0.01576   0.05848   0.07422  -0.25773
   D23        2.78832  -0.00179   0.01068   0.05184   0.06255   2.85087
   D24       -0.01825   0.00017  -0.00323  -0.01818  -0.02140  -0.03965
   D25       -3.13928  -0.00018   0.00168  -0.01171  -0.01003   3.13388
   D26        2.15380  -0.00049  -0.01217  -0.02553  -0.05721   2.09659
   D27       -1.04158  -0.00142   0.00071  -0.04747  -0.02726  -1.06884
   D28       -1.11682   0.00000   0.00089   0.00461   0.00533  -1.11150
   D29        0.94706  -0.00001   0.00136   0.00425   0.00544   0.95250
   D30        3.07135  -0.00001   0.00106   0.00425   0.00514   3.07649
   D31        1.14643  -0.00018   0.00008  -0.00401  -0.00416   1.14227
   D32       -3.07287  -0.00019   0.00055  -0.00437  -0.00404  -3.07691
   D33       -0.94859  -0.00019   0.00025  -0.00437  -0.00434  -0.95293
   D34        3.11861   0.00037   0.00118   0.00496   0.00727   3.12588
   D35       -1.10069   0.00036   0.00166   0.00461   0.00739  -1.09330
   D36        1.02359   0.00037   0.00136   0.00461   0.00709   1.03068
   D37        0.98740  -0.00010   0.00122   0.00214   0.00264   0.99004
   D38        3.05128  -0.00011   0.00169   0.00179   0.00276   3.05404
   D39       -1.10762  -0.00011   0.00139   0.00179   0.00246  -1.10516
   D40       -0.26897  -0.00022  -0.00199  -0.02571  -0.02724  -0.29622
   D41       -2.23891  -0.00030  -0.00221  -0.01747  -0.01940  -2.25832
   D42        2.04829   0.00007  -0.00236  -0.01340  -0.01562   2.03267
   D43        1.86417  -0.00015   0.00293  -0.00219  -0.00059   1.86359
   D44       -1.25223   0.00008   0.00280   0.00150   0.00486  -1.24737
   D45       -2.33016  -0.00028   0.00327  -0.00454  -0.00281  -2.33298
   D46        0.83662  -0.00004   0.00315  -0.00085   0.00263   0.83925
   D47       -0.63432  -0.00031   0.00350  -0.00710  -0.00513  -0.63945
   D48        2.53246  -0.00007   0.00337  -0.00341   0.00031   2.53278
   D49       -0.14187  -0.00002   0.00293  -0.00337  -0.00215  -0.14403
   D50        3.02491   0.00022   0.00280   0.00032   0.00329   3.02820
   D51        0.38909  -0.00002  -0.00304  -0.02054  -0.02436   0.36473
   D52       -1.77422  -0.00039  -0.00311  -0.00460  -0.00965  -1.78386
   D53       -1.72795  -0.00015  -0.00358  -0.01783  -0.02187  -1.74982
   D54        2.39193  -0.00051  -0.00364  -0.00189  -0.00716   2.38477
   D55        2.36225  -0.00013  -0.00356  -0.01697  -0.02187   2.34039
   D56        0.19895  -0.00049  -0.00362  -0.00103  -0.00715   0.19179
   D57        0.01138   0.00049  -0.00060   0.00652   0.01011   0.02149
   D58        3.12796   0.00024  -0.00048   0.00283   0.00466   3.13262
   D59        1.80927  -0.00129  -0.03161  -0.04482  -0.08207   1.72720
   D60        0.08451  -0.00053  -0.00128  -0.00528  -0.01051   0.07400
   D61       -1.09128   0.00019  -0.20223  -0.07969  -0.25943  -1.35071
   D62       -0.05198  -0.00009   0.00284   0.00209   0.00406  -0.04792
   D63        3.11412   0.00015   0.00270   0.00577   0.00934   3.12347
   D64       -0.16237   0.00070   0.00276   0.00387   0.00975  -0.15261
   D65        2.77533  -0.00145  -0.03455  -0.11253  -0.14758   2.62775
   D66        1.95887   0.00014   0.00310   0.00358   0.00764   1.96651
   D67       -1.38662  -0.00201  -0.03422  -0.11283  -0.14969  -1.53631
   D68       -2.36737   0.00096   0.00301   0.01531   0.02051  -2.34686
   D69        0.57032  -0.00118  -0.03431  -0.10110  -0.13682   0.43351
         Item               Value     Threshold  Converged?
 Maximum Force            0.006693     0.000450     NO 
 RMS     Force            0.000938     0.000300     NO 
 Maximum Displacement     0.440923     0.001800     NO 
 RMS     Displacement     0.071566     0.001200     NO 
 Predicted change in Energy=-9.306872D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 18:59:26 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.690645    0.628571    2.078979
      2          6           0       -3.969530    0.873388    1.284399
      3          1           0       -2.427851   -0.425196    2.121281
      4          1           0       -2.833838    0.945858    3.106744
      5          1           0       -1.848059    1.175422    1.663818
      6          6           0       -3.859168    0.527562   -0.197279
      7          8           0       -4.356700    1.222733   -1.050998
      8          8           0       -3.236298   -0.575157   -0.537669
      9          1           0       -2.868190   -1.058456    0.201879
     10          7           0       -4.447010    2.263089    1.387250
     11          1           0       -4.773495    0.245314    1.666487
     12          1           0       -4.879580    2.400014    2.290009
     13          1           0       -3.673653    2.912802    1.319011
     14          1           0       -7.269217    5.027108   -2.207455
     15          6           0       -6.495028    4.296696   -2.441370
     16          1           0       -7.272096    3.797580   -4.378551
     17          1           0       -6.165342    5.140695   -4.430357
     18          6           0       -6.349096    4.180484   -3.956405
     19          1           0       -6.649098    2.239405   -2.402066
     20          8           0       -4.792853    4.274118   -0.750224
     21          6           0       -5.234165    4.808980   -1.750362
     22          7           0       -6.859258    3.026781   -1.802885
     23          1           0       -7.844134    2.968598   -1.586537
     24          8           0       -4.630029    5.864750   -2.218576
     25          1           0       -5.538881    3.507209   -4.223207
     26          1           0       -5.024196    6.221611   -3.015548
     27         29           0       -5.814960    2.635308   -0.080557
     28         17           0       -7.397581    1.447642    0.901910
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525399   0.000000
     3  H    1.086865   2.182537   0.000000
     4  H    1.085116   2.148486   1.736591   0.000000
     5  H    1.086901   2.176195   1.762784   1.762525   0.000000
     6  C    2.560664   1.525498   2.886544   3.484658   2.815664
     7  O    3.595208   2.392910   4.061956   4.436506   3.696721
     8  O    2.931475   2.440460   2.783180   3.969535   3.136603
     9  H    2.530037   2.473221   2.068579   3.529404   2.857996
    10  N    2.496989   1.473035   3.441319   2.700755   2.830911
    11  H    2.157615   1.089416   2.481626   2.515426   3.069737
    12  H    2.823824   2.042065   3.744497   2.639448   3.328943
    13  H    2.600301   2.061056   3.652108   2.787498   2.543654
    14  H    7.660546   6.350934   8.479646   8.035540   7.694881
    15  C    6.954281   5.654956   7.723728   7.444058   6.941847
    16  H    8.528306   7.178220   9.140370   9.157516   8.532650
    17  H    8.648944   7.462569   9.374004   9.246808   8.455844
    18  C    7.901026   6.638165   8.574772   8.526894   7.802349
    19  H    6.192245   4.757742   6.736445   6.824695   6.380709
    20  O    5.070865   4.047531   5.993523   5.458136   4.909310
    21  C    6.213627   5.128153   7.089542   6.654078   6.027029
    22  N    6.180422   4.745414   6.852196   6.681220   6.368491
    23  H    6.743159   5.257826   7.389308   7.156915   7.052178
    24  O    7.046117   6.133579   7.952822   7.468657   6.693441
    25  H    7.491098   6.303459   8.086708   8.222284   7.329151
    26  H    7.917181   6.943007   8.792500   8.373392   7.579468
    27  Cu   4.295571   2.893627   5.068262   4.679766   4.572791
    28  Cl   4.920530   3.496798   5.449092   5.093214   5.608191
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.208155   0.000000
     8  O    1.311420   2.179729   0.000000
     9  H    1.912281   2.998198   0.957086   0.000000
    10  N    2.422467   2.652461   3.636864   3.863992   0.000000
    11  H    2.095062   2.917841   2.809707   2.734060   2.063002
    12  H    3.276267   3.580743   4.421288   4.512981   1.010366
    13  H    2.832477   2.989955   3.975475   4.203290   1.012357
    14  H    5.992926   4.928835   7.101971   7.887207   5.341026
    15  C    5.117624   3.994349   6.162658   6.987015   4.794608
    16  H    6.310637   5.118787   7.082434   7.997238   6.601533
    17  H    6.672210   5.481029   7.510212   8.411796   6.714003
    18  C    5.802983   4.599926   6.632752   7.540195   5.987402
    19  H    3.946543   2.848525   4.800515   5.652582   4.382770
    20  O    3.900538   3.097038   5.097403   5.748667   2.955104
    21  C    4.757439   3.757688   5.869500   6.620868   4.116526
    22  N    4.221920   3.175330   5.263133   6.052840   4.071748
    23  H    4.875311   3.936629   5.906817   6.646475   4.569640
    24  O    5.758945   4.794400   6.800026   7.542776   5.099750
    25  H    5.282786   4.084029   5.962449   6.896324   5.849551
    26  H    6.459266   5.412373   7.452014   8.246186   5.948754
    27  Cu   2.877732   2.250255   4.143131   4.733616   2.040660
    28  Cl   3.817739   3.620966   4.845656   5.223596   3.099416
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.245610   0.000000
    13  H    2.906181   1.630966   0.000000
    14  H    6.640904   5.730547   5.462081   0.000000
    15  C    6.020952   5.347244   4.900591   1.089765   0.000000
    16  H    7.443392   7.221289   6.796605   2.495077   2.146071
    17  H    7.941883   7.370742   6.650358   2.484499   2.185657
    18  C    7.041662   6.659372   6.049383   2.149935   1.526477
    19  H    4.903816   5.017226   4.811772   2.862466   2.063426
    20  O    4.698098   3.572506   2.718000   2.970336   2.399560
    21  C    5.719625   4.717355   3.930870   2.097129   1.526337
    22  N    4.911569   4.589526   4.461761   2.081599   1.467314
    23  H    5.237105   4.913194   5.083133   2.225653   2.077178
    24  O    6.833181   5.691574   4.705654   2.768949   2.446764
    25  H    6.776007   6.639468   5.877803   3.060622   2.170817
    26  H    7.596079   6.540217   5.617880   2.668327   2.489644
    27  Cu   3.138293   2.559273   2.573129   3.515575   2.965829
    28  Cl   2.985967   3.028888   4.023470   4.743122   4.484332
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741134   0.000000
    18  C    1.084782   1.086463   0.000000
    19  H    2.592784   3.572879   2.504747   0.000000
    20  O    4.420237   4.022196   3.565145   3.211586   0.000000
    21  C    3.476129   2.856484   2.550432   3.004907   1.217008
    22  N    2.720040   3.442929   2.495785   1.011506   2.633245
    23  H    2.968127   3.952678   3.052881   1.620161   3.422590
    24  O    3.989888   2.788085   2.968500   4.153725   2.170871
    25  H    1.764223   1.761715   1.086706   2.481222   3.634050
    26  H    3.575858   2.114776   2.608979   4.344494   2.996321
    27  Cu   4.684750   5.031948   4.206551   2.498386   2.044225
    28  Cl   5.781109   6.602282   5.671946   3.478991   4.183673
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.412451   0.000000
    23  H    3.197778   1.010036   0.000000
    24  O    1.303402   3.632676   4.372373   0.000000
    25  H    2.811124   2.798600   3.543490   3.225299   0.000000
    26  H    1.907959   3.878781   4.536101   0.958061   3.015181
    27  Cu   2.801860   2.051884   2.548844   4.050245   4.242403
    28  Cl   4.797239   3.177954   2.950439   6.075164   5.827813
                   26         27         28
    26  H    0.000000
    27  Cu   4.701175   0.000000
    28  Cl   6.615906   2.209181   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.88D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.785602    1.260504   -0.829338
      2          6           0       -2.670715    0.370829   -0.288646
      3          1           0       -4.641051    1.300735   -0.160111
      4          1           0       -4.153530    0.854878   -1.766126
      5          1           0       -3.440385    2.275949   -1.005550
      6          6           0       -2.028542    0.886457    0.995443
      7          8           0       -0.836141    0.823591    1.179469
      8          8           0       -2.806272    1.375420    1.931324
      9          1           0       -3.733990    1.392910    1.696705
     10          7           0       -1.595405    0.145153   -1.269773
     11          1           0       -3.065689   -0.612780   -0.036979
     12          1           0       -1.910041   -0.521986   -1.960258
     13          1           0       -1.370011    1.003489   -1.756932
     14          1           0        3.566574   -0.825177   -0.300761
     15          6           0        2.929770   -0.162402    0.284727
     16          1           0        4.059890   -0.353319    2.099114
     17          1           0        4.642912    0.935053    1.083372
     18          6           0        3.740797    0.438512    1.429834
     19          1           0        1.520762   -0.690181    1.696772
     20          8           0        1.263375    0.873221   -1.096759
     21          6           0        2.415129    0.880632   -0.703670
     22          7           0        1.771965   -0.935525    0.748168
     23          1           0        1.942213   -1.931101    0.744186
     24          8           0        3.232949    1.783428   -1.167334
     25          1           0        3.151783    1.155665    1.995240
     26          1           0        4.117160    1.737283   -0.801379
     27         29           0        0.059091   -0.588217   -0.326852
     28         17           0       -0.827793   -2.589587   -0.029473
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7481179      0.3399092      0.3002313
 Leave Link  202 at Thu Jul 22 18:59:26 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.1140992421 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 18:59:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.64D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.48D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 18:59:27 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 18:59:27 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998656    0.051765    0.000929   -0.002534 Ang=   5.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05224049759    
 Leave Link  401 at Thu Jul 22 18:59:30 2021, MaxMem=  4294967296 cpu:        39.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.47532201412    
 DIIS: error= 5.91D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47532201412     IErMin= 1 ErrMin= 5.91D-03
 ErrMax= 5.91D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-02 BMatP= 9.85D-02
 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 GapD=    0.450 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.06D-02 MaxDP=1.33D+00              OVMax= 2.34D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.57D-03    CP:  9.11D-01
 E= -2747.49110895687     Delta-E=       -0.015786942745 Rises=F Damp=F
 DIIS: error= 4.45D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49110895687     IErMin= 2 ErrMin= 4.45D-04
 ErrMax= 4.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 9.85D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03
 Coeff-Com: -0.434D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.432D-01 0.104D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=9.91D-04 MaxDP=1.46D-01 DE=-1.58D-02 OVMax= 7.98D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.00D-04    CP:  9.03D-01  1.06D+00
 E= -2747.49175245085     Delta-E=       -0.000643493987 Rises=F Damp=F
 DIIS: error= 4.00D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49175245085     IErMin= 3 ErrMin= 4.00D-04
 ErrMax= 4.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-04 BMatP= 1.32D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03
 Coeff-Com: -0.252D-01 0.406D+00 0.620D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.251D-01 0.404D+00 0.621D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=1.78D-02 DE=-6.43D-04 OVMax= 4.13D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  9.03D-01  1.06D+00  9.42D-01
 E= -2747.49186704330     Delta-E=       -0.000114592445 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49186704330     IErMin= 4 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 6.34D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03
 Coeff-Com: -0.598D-04-0.112D+00 0.338D+00 0.774D+00
 Coeff-En:   0.000D+00 0.000D+00 0.706D-01 0.929D+00
 Coeff:     -0.597D-04-0.112D+00 0.337D+00 0.775D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.46D-04 MaxDP=4.13D-02 DE=-1.15D-04 OVMax= 2.07D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.12D-04    CP:  9.02D-01  1.06D+00  1.19D+00  9.07D-01
 E= -2747.49191843394     Delta-E=       -0.000051390640 Rises=F Damp=F
 DIIS: error= 7.16D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49191843394     IErMin= 5 ErrMin= 7.16D-05
 ErrMax= 7.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.89D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-02-0.719D-01 0.126D+00 0.356D+00 0.588D+00
 Coeff:      0.118D-02-0.719D-01 0.126D+00 0.356D+00 0.588D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.34D-05 MaxDP=9.90D-03 DE=-5.14D-05 OVMax= 1.01D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.87D-05    CP:  9.02D-01  1.06D+00  1.15D+00  1.06D+00  8.54D-01
 E= -2747.49192577987     Delta-E=       -0.000007345934 Rises=F Damp=F
 DIIS: error= 5.45D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49192577987     IErMin= 6 ErrMin= 5.45D-05
 ErrMax= 5.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-06 BMatP= 1.64D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-03 0.849D-03-0.441D-01-0.670D-01 0.248D+00 0.861D+00
 Coeff:      0.514D-03 0.849D-03-0.441D-01-0.670D-01 0.248D+00 0.861D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.36D-05 MaxDP=7.07D-03 DE=-7.35D-06 OVMax= 1.61D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.29D-05    CP:  9.01D-01  1.06D+00  1.16D+00  1.07D+00  1.10D+00
                    CP:  1.55D+00
 E= -2747.49193349016     Delta-E=       -0.000007710286 Rises=F Damp=F
 DIIS: error= 4.85D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49193349016     IErMin= 7 ErrMin= 4.85D-05
 ErrMax= 4.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 6.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-03 0.359D-01-0.821D-01-0.203D+00-0.195D+00 0.396D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.344D-03 0.359D-01-0.821D-01-0.203D+00-0.195D+00 0.396D+00
 Coeff:      0.105D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.57D-05 MaxDP=1.16D-02 DE=-7.71D-06 OVMax= 2.15D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.07D-05    CP:  9.01D-01  1.06D+00  1.12D+00  1.14D+00  1.27D+00
                    CP:  2.37D+00  1.97D+00
 E= -2747.49194193937     Delta-E=       -0.000008449214 Rises=F Damp=F
 DIIS: error= 3.94D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49194193937     IErMin= 8 ErrMin= 3.94D-05
 ErrMax= 3.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 3.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-03 0.499D-02 0.135D-01 0.128D-01-0.171D+00-0.461D+00
 Coeff-Com:  0.106D+00 0.150D+01
 Coeff:     -0.358D-03 0.499D-02 0.135D-01 0.128D-01-0.171D+00-0.461D+00
 Coeff:      0.106D+00 0.150D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.55D-02 DE=-8.45D-06 OVMax= 2.89D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.35D-05    CP:  9.00D-01  1.06D+00  1.08D+00  1.17D+00  1.49D+00
                    CP:  3.00D+00  3.00D+00  2.84D+00
 E= -2747.49195065461     Delta-E=       -0.000008715238 Rises=F Damp=F
 DIIS: error= 2.87D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49195065461     IErMin= 9 ErrMin= 2.87D-05
 ErrMax= 2.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03-0.395D-01 0.102D+00 0.243D+00 0.141D+00-0.764D+00
 Coeff-Com: -0.116D+01 0.817D+00 0.166D+01
 Coeff:      0.191D-03-0.395D-01 0.102D+00 0.243D+00 0.141D+00-0.764D+00
 Coeff:     -0.116D+01 0.817D+00 0.166D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.15D-04 MaxDP=2.63D-02 DE=-8.72D-06 OVMax= 4.79D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  8.98D-01  1.07D+00  9.96D-01  1.18D+00  1.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49195883620     Delta-E=       -0.000008181592 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49195883620     IErMin=10 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 1.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03-0.162D-01 0.324D-01 0.828D-01 0.111D+00-0.151D+00
 Coeff-Com: -0.437D+00-0.181D+00 0.619D+00 0.938D+00
 Coeff:      0.185D-03-0.162D-01 0.324D-01 0.828D-01 0.111D+00-0.151D+00
 Coeff:     -0.437D+00-0.181D+00 0.619D+00 0.938D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.20D-05 MaxDP=9.72D-03 DE=-8.18D-06 OVMax= 1.68D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  8.98D-01  1.07D+00  9.68D-01  1.17D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
 E= -2747.49195980820     Delta-E=       -0.000000971995 Rises=F Damp=F
 DIIS: error= 4.99D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49195980820     IErMin=11 ErrMin= 4.99D-06
 ErrMax= 4.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 2.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04 0.305D-02-0.105D-01-0.246D-01 0.118D-01 0.904D-01
 Coeff-Com:  0.119D+00-0.230D+00-0.139D+00 0.269D+00 0.910D+00
 Coeff:      0.168D-04 0.305D-02-0.105D-01-0.246D-01 0.118D-01 0.904D-01
 Coeff:      0.119D+00-0.230D+00-0.139D+00 0.269D+00 0.910D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.61D-05 MaxDP=3.72D-03 DE=-9.72D-07 OVMax= 3.85D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.37D-06    CP:  8.97D-01  1.07D+00  9.64D-01  1.16D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.36D+00
 E= -2747.49195991608     Delta-E=       -0.000000107879 Rises=F Damp=F
 DIIS: error= 4.42D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49195991608     IErMin=12 ErrMin= 4.42D-06
 ErrMax= 4.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 5.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-04 0.454D-02-0.107D-01-0.276D-01-0.122D-01 0.577D-01
 Coeff-Com:  0.148D+00-0.734D-01-0.176D+00-0.674D-01 0.409D+00 0.747D+00
 Coeff:     -0.294D-04 0.454D-02-0.107D-01-0.276D-01-0.122D-01 0.577D-01
 Coeff:      0.148D+00-0.734D-01-0.176D+00-0.674D-01 0.409D+00 0.747D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.09D-06 MaxDP=1.16D-03 DE=-1.08D-07 OVMax= 9.22D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  8.97D-01  1.07D+00  9.64D-01  1.15D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.49D+00  1.34D+00
 E= -2747.49195994965     Delta-E=       -0.000000033578 Rises=F Damp=F
 DIIS: error= 3.70D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49195994965     IErMin=13 ErrMin= 3.70D-06
 ErrMax= 3.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04-0.636D-03 0.304D-02 0.600D-02-0.252D-02-0.411D-01
 Coeff-Com: -0.196D-01 0.811D-01 0.385D-01-0.128D+00-0.323D+00 0.145D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.114D-04-0.636D-03 0.304D-02 0.600D-02-0.252D-02-0.411D-01
 Coeff:     -0.196D-01 0.811D-01 0.385D-01-0.128D+00-0.323D+00 0.145D+00
 Coeff:      0.124D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.47D-06 MaxDP=8.68D-04 DE=-3.36D-08 OVMax= 1.14D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  8.97D-01  1.07D+00  9.63D-01  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.59D+00  1.56D+00  2.01D+00
 E= -2747.49195998456     Delta-E=       -0.000000034905 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49195998456     IErMin=14 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04-0.279D-02 0.675D-02 0.175D-01 0.518D-02-0.372D-01
 Coeff-Com: -0.942D-01 0.593D-01 0.109D+00 0.220D-01-0.307D+00-0.459D+00
 Coeff-Com:  0.160D+00 0.152D+01
 Coeff:      0.152D-04-0.279D-02 0.675D-02 0.175D-01 0.518D-02-0.372D-01
 Coeff:     -0.942D-01 0.593D-01 0.109D+00 0.220D-01-0.307D+00-0.459D+00
 Coeff:      0.160D+00 0.152D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.99D-06 MaxDP=7.11D-04 DE=-3.49D-08 OVMax= 1.74D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.15D-07    CP:  8.97D-01  1.07D+00  9.62D-01  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.67D+00  1.75D+00  3.00D+00  1.93D+00
 E= -2747.49196001807     Delta-E=       -0.000000033509 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49196001807     IErMin=15 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 8.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04-0.452D-03-0.128D-03 0.181D-02 0.110D-03 0.261D-01
 Coeff-Com: -0.249D-01-0.329D-01 0.299D-02 0.103D+00 0.127D+00-0.283D+00
 Coeff-Com: -0.934D+00 0.662D+00 0.135D+01
 Coeff:      0.133D-04-0.452D-03-0.128D-03 0.181D-02 0.110D-03 0.261D-01
 Coeff:     -0.249D-01-0.329D-01 0.299D-02 0.103D+00 0.127D+00-0.283D+00
 Coeff:     -0.934D+00 0.662D+00 0.135D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.60D-06 MaxDP=7.70D-04 DE=-3.35D-08 OVMax= 1.92D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  8.97D-01  1.07D+00  9.61D-01  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.75D+00  1.92D+00  3.00D+00  2.76D+00  2.51D+00
 E= -2747.49196003930     Delta-E=       -0.000000021234 Rises=F Damp=F
 DIIS: error= 8.70D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49196003930     IErMin=16 ErrMin= 8.70D-07
 ErrMax= 8.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 4.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-05 0.127D-02-0.341D-02-0.785D-02-0.464D-02 0.292D-01
 Coeff-Com:  0.345D-01-0.318D-01-0.555D-01 0.156D-01 0.178D+00 0.158D+00
 Coeff-Com: -0.330D+00-0.558D+00 0.340D+00 0.124D+01
 Coeff:     -0.486D-05 0.127D-02-0.341D-02-0.785D-02-0.464D-02 0.292D-01
 Coeff:      0.345D-01-0.318D-01-0.555D-01 0.156D-01 0.178D+00 0.158D+00
 Coeff:     -0.330D+00-0.558D+00 0.340D+00 0.124D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.41D-06 MaxDP=5.26D-04 DE=-2.12D-08 OVMax= 1.16D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.77D-07    CP:  8.97D-01  1.07D+00  9.59D-01  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.80D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00
 E= -2747.49196004471     Delta-E=       -0.000000005411 Rises=F Damp=F
 DIIS: error= 3.42D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49196004471     IErMin=17 ErrMin= 3.42D-07
 ErrMax= 3.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 1.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-05 0.222D-03-0.403D-03-0.107D-02-0.149D-02 0.295D-03
 Coeff-Com:  0.567D-02 0.529D-02-0.773D-02-0.183D-01-0.554D-03 0.805D-01
 Coeff-Com:  0.147D+00-0.217D+00-0.232D+00 0.174D+00 0.107D+01
 Coeff:     -0.272D-05 0.222D-03-0.403D-03-0.107D-02-0.149D-02 0.295D-03
 Coeff:      0.567D-02 0.529D-02-0.773D-02-0.183D-01-0.554D-03 0.805D-01
 Coeff:      0.147D+00-0.217D+00-0.232D+00 0.174D+00 0.107D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.69D-04 DE=-5.41D-09 OVMax= 2.49D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.64D-07    CP:  8.97D-01  1.07D+00  9.58D-01  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.81D+00  2.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.57D+00
 E= -2747.49196004521     Delta-E=       -0.000000000497 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49196004521     IErMin=18 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-11 BMatP= 2.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-06-0.218D-03 0.600D-03 0.145D-02 0.267D-03-0.473D-02
 Coeff-Com: -0.731D-02 0.836D-02 0.928D-02-0.640D-02-0.365D-01-0.172D-01
 Coeff-Com:  0.926D-01 0.804D-01-0.113D+00-0.229D+00 0.148D+00 0.107D+01
 Coeff:      0.437D-06-0.218D-03 0.600D-03 0.145D-02 0.267D-03-0.473D-02
 Coeff:     -0.731D-02 0.836D-02 0.928D-02-0.640D-02-0.365D-01-0.172D-01
 Coeff:      0.926D-01 0.804D-01-0.113D+00-0.229D+00 0.148D+00 0.107D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.47D-07 MaxDP=6.75D-05 DE=-4.97D-10 OVMax= 8.87D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  8.97D-01  1.07D+00  9.58D-01  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.82D+00  2.05D+00  3.00D+00  2.99D+00  3.00D+00
                    CP:  1.78D+00  1.82D+00  1.56D+00
 E= -2747.49196004534     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 1.97D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49196004534     IErMin=19 ErrMin= 1.97D-07
 ErrMax= 1.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 7.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.531D-06-0.684D-04 0.155D-03 0.387D-03 0.280D-03-0.518D-03
 Coeff-Com: -0.212D-02 0.227D-03 0.250D-02 0.256D-02-0.545D-02-0.175D-01
 Coeff-Com: -0.176D-01 0.533D-01 0.290D-01-0.549D-01-0.187D+00 0.127D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.531D-06-0.684D-04 0.155D-03 0.387D-03 0.280D-03-0.518D-03
 Coeff:     -0.212D-02 0.227D-03 0.250D-02 0.256D-02-0.545D-02-0.175D-01
 Coeff:     -0.176D-01 0.533D-01 0.290D-01-0.549D-01-0.187D+00 0.127D+00
 Coeff:      0.107D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=3.44D-05 DE=-1.32D-10 OVMax= 5.24D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.65D-08    CP:  8.97D-01  1.07D+00  9.58D-01  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.82D+00  2.06D+00  3.00D+00  2.96D+00  3.00D+00
                    CP:  1.80D+00  1.89D+00  1.68D+00  1.29D+00
 E= -2747.49196004531     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 1.66D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49196004534     IErMin=20 ErrMin= 1.66D-07
 ErrMax= 1.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 2.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-06 0.109D-03-0.295D-03-0.721D-03-0.126D-03 0.222D-02
 Coeff-Com:  0.372D-02-0.402D-02-0.461D-02 0.281D-02 0.177D-01 0.855D-02
 Coeff-Com: -0.423D-01-0.405D-01 0.506D-01 0.112D+00-0.590D-01-0.512D+00
 Coeff-Com: -0.976D-01 0.156D+01
 Coeff:     -0.238D-06 0.109D-03-0.295D-03-0.721D-03-0.126D-03 0.222D-02
 Coeff:      0.372D-02-0.402D-02-0.461D-02 0.281D-02 0.177D-01 0.855D-02
 Coeff:     -0.423D-01-0.405D-01 0.506D-01 0.112D+00-0.590D-01-0.512D+00
 Coeff:     -0.976D-01 0.156D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.40D-05 DE= 3.09D-11 OVMax= 6.76D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49196004573     Delta-E=       -0.000000000422 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49196004573     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.809D-04-0.207D-03-0.521D-03-0.122D-03 0.878D-03 0.302D-02
 Coeff-Com: -0.178D-02-0.327D-02-0.824D-03 0.107D-01 0.161D-01 0.110D-02
 Coeff-Com: -0.548D-01-0.869D-02 0.772D-01 0.132D+00-0.244D+00-0.992D+00
 Coeff-Com:  0.454D+00 0.161D+01
 Coeff:      0.809D-04-0.207D-03-0.521D-03-0.122D-03 0.878D-03 0.302D-02
 Coeff:     -0.178D-02-0.327D-02-0.824D-03 0.107D-01 0.161D-01 0.110D-02
 Coeff:     -0.548D-01-0.869D-02 0.772D-01 0.132D+00-0.244D+00-0.992D+00
 Coeff:      0.454D+00 0.161D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=3.33D-05 DE=-4.22D-10 OVMax= 9.49D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.00D+00
 E= -2747.49196004576     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 6.72D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49196004576     IErMin=20 ErrMin= 6.72D-08
 ErrMax= 6.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-04 0.235D-04-0.174D-04-0.664D-03 0.641D-04 0.108D-02
 Coeff-Com:  0.363D-03-0.227D-02-0.357D-02 0.482D-02 0.244D-01-0.674D-02
 Coeff-Com: -0.351D-01-0.252D-01 0.104D+00 0.211D+00-0.465D+00-0.796D+00
 Coeff-Com:  0.796D+00 0.119D+01
 Coeff:      0.178D-04 0.235D-04-0.174D-04-0.664D-03 0.641D-04 0.108D-02
 Coeff:      0.363D-03-0.227D-02-0.357D-02 0.482D-02 0.244D-01-0.674D-02
 Coeff:     -0.351D-01-0.252D-01 0.104D+00 0.211D+00-0.465D+00-0.796D+00
 Coeff:      0.796D+00 0.119D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=2.42D-05 DE=-2.36D-11 OVMax= 7.99D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.87D-08    CP:  1.00D+00  2.13D+00
 E= -2747.49196004577     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 2.09D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49196004577     IErMin=20 ErrMin= 2.09D-08
 ErrMax= 2.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-13 BMatP= 4.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-05-0.354D-04 0.108D-03-0.163D-03 0.793D-04 0.656D-04
 Coeff-Com:  0.127D-03-0.760D-03-0.178D-02-0.197D-02 0.764D-02 0.263D-02
 Coeff-Com: -0.108D-01-0.265D-01 0.487D-01 0.201D+00-0.115D+00-0.349D+00
 Coeff-Com:  0.500D-01 0.120D+01
 Coeff:      0.822D-05-0.354D-04 0.108D-03-0.163D-03 0.793D-04 0.656D-04
 Coeff:      0.127D-03-0.760D-03-0.178D-02-0.197D-02 0.764D-02 0.263D-02
 Coeff:     -0.108D-01-0.265D-01 0.487D-01 0.201D+00-0.115D+00-0.349D+00
 Coeff:      0.500D-01 0.120D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.45D-08 MaxDP=1.13D-05 DE=-1.00D-11 OVMax= 2.37D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.00D+00  2.58D+00  1.46D+00
 E= -2747.49196004582     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 8.53D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49196004582     IErMin=20 ErrMin= 8.53D-09
 ErrMax= 8.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 6.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.857D-05 0.117D-03-0.472D-04-0.136D-03-0.443D-04 0.393D-03
 Coeff-Com:  0.440D-03-0.127D-02-0.479D-02 0.291D-02 0.741D-02 0.232D-02
 Coeff-Com: -0.295D-01-0.324D-01 0.156D+00 0.137D+00-0.265D+00-0.240D+00
 Coeff-Com:  0.335D+00 0.933D+00
 Coeff:     -0.857D-05 0.117D-03-0.472D-04-0.136D-03-0.443D-04 0.393D-03
 Coeff:      0.440D-03-0.127D-02-0.479D-02 0.291D-02 0.741D-02 0.232D-02
 Coeff:     -0.295D-01-0.324D-01 0.156D+00 0.137D+00-0.265D+00-0.240D+00
 Coeff:      0.335D+00 0.933D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.02D-08 MaxDP=2.14D-06 DE=-5.37D-11 OVMax= 5.95D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.05D-09    CP:  1.00D+00  2.68D+00  1.60D+00  1.14D+00
 E= -2747.49196004591     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 5.11D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49196004591     IErMin=20 ErrMin= 5.11D-09
 ErrMax= 5.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-14 BMatP= 1.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.549D-05-0.404D-04-0.934D-05 0.106D-03 0.185D-03
 Coeff-Com: -0.388D-03-0.134D-02-0.273D-04 0.205D-02 0.274D-02-0.139D-02
 Coeff-Com: -0.156D-01-0.299D-02 0.586D-01 0.608D-02-0.777D-01-0.206D+00
 Coeff-Com:  0.224D+00 0.101D+01
 Coeff:      0.121D-04 0.549D-05-0.404D-04-0.934D-05 0.106D-03 0.185D-03
 Coeff:     -0.388D-03-0.134D-02-0.273D-04 0.205D-02 0.274D-02-0.139D-02
 Coeff:     -0.156D-01-0.299D-02 0.586D-01 0.608D-02-0.777D-01-0.206D+00
 Coeff:      0.224D+00 0.101D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=1.52D-06 DE=-8.55D-11 OVMax= 2.13D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.70D-09    CP:  1.00D+00  2.72D+00  1.66D+00  1.08D+00  1.03D+00
 E= -2747.49196004585     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 3.07D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49196004591     IErMin=20 ErrMin= 3.07D-09
 ErrMax= 3.07D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 6.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-04-0.387D-04-0.368D-04-0.895D-05 0.202D-03 0.385D-03
 Coeff-Com:  0.388D-03-0.132D-02-0.823D-03 0.145D-02 0.582D-02-0.462D-02
 Coeff-Com: -0.449D-01 0.936D-03 0.804D-01 0.270D-01-0.210D+00-0.184D+00
 Coeff-Com:  0.431D+00 0.897D+00
 Coeff:      0.417D-04-0.387D-04-0.368D-04-0.895D-05 0.202D-03 0.385D-03
 Coeff:      0.388D-03-0.132D-02-0.823D-03 0.145D-02 0.582D-02-0.462D-02
 Coeff:     -0.449D-01 0.936D-03 0.804D-01 0.270D-01-0.210D+00-0.184D+00
 Coeff:      0.431D+00 0.897D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.80D-09 MaxDP=9.85D-07 DE= 5.46D-11 OVMax= 1.34D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49196005     A.U. after   26 cycles
            NFock= 26  Conv=0.58D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739239816462D+03 PE=-9.658303197647D+03 EE= 2.596457321897D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Thu Jul 22 19:03:04 2021, MaxMem=  4294967296 cpu:      3431.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14709226D+03


 **** Warning!!: The largest beta MO coefficient is  0.14714613D+03

 Leave Link  801 at Thu Jul 22 19:03:04 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 19:03:05 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 19:03:05 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 19:07:27 2021, MaxMem=  4294967296 cpu:      4151.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+01 5.25D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.24D-01 1.88D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-03 6.40D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.03D-05 6.65D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.28D-07 4.57D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.78D-09 4.56D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-11 5.09D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-13 3.55D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-15 3.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.32 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 19:25:15 2021, MaxMem=  4294967296 cpu:     17074.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 19:25:15 2021, MaxMem=  4294967296 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 19:25:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 19:28:50 2021, MaxMem=  4294967296 cpu:      3439.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.20427863D+00 1.61625456D+00-2.79041412D-01
 Polarizability= 1.49740499D+02 2.71611642D+00 1.15261085D+02
                 5.10863859D+00-2.41257329D+00 1.04956830D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000023153   -0.000174906   -0.000061321
      2        6           0.000073232    0.000260113    0.000125739
      3        1          -0.000010561   -0.000040130   -0.000025701
      4        1          -0.000012290    0.000016970   -0.000011664
      5        1           0.000013395    0.000034937    0.000031222
      6        6           0.000199392   -0.000312224    0.000326605
      7        8          -0.000219013   -0.000158759   -0.000174587
      8        8           0.000161970    0.000139931   -0.000118478
      9        1          -0.000009467    0.000017397    0.000057277
     10        7           0.000428602   -0.000196500   -0.000168353
     11        1           0.000030265    0.000115149   -0.000048330
     12        1          -0.000201840   -0.000015228   -0.000142450
     13        1          -0.000035316   -0.000035016   -0.000085625
     14        1          -0.000010552   -0.000071101   -0.000041692
     15        6           0.000780724    0.000282801    0.000872135
     16        1          -0.000022604    0.000019925    0.000022349
     17        1           0.000008565   -0.000014114    0.000020941
     18        6           0.000164523    0.000026931    0.000088096
     19        1           0.000300719   -0.000094905   -0.000418161
     20        8          -0.001795198    0.001334084   -0.001732395
     21        6           0.000545822   -0.000914042    0.000935259
     22        7          -0.000330482   -0.000519609    0.001149493
     23        1          -0.000130690    0.000406196   -0.000251252
     24        8          -0.000236041   -0.000194256   -0.000133886
     25        1          -0.000014404    0.000000028   -0.000005837
     26        1           0.000025552    0.000073500   -0.000022020
     27       29           0.000817031   -0.000708178    0.000419543
     28       17          -0.000544487    0.000721007   -0.000606908
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001795198 RMS     0.000453201
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 19:28:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001964277 RMS     0.000298982
 Search for a local minimum.
 Step number  19 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29898D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.55D-04 DEPred=-9.31D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 4.81D-01 DXNew= 2.1213D+00 1.4423D+00
 Trust test= 1.03D+00 RLast= 4.81D-01 DXMaxT set to 1.44D+00
 ITU=  1  1  0 -1  0 -1  1  1  1  1  1  1  1  0  1  0  0  1  0
     Eigenvalues ---    0.00001   0.00177   0.00201   0.00244   0.00283
     Eigenvalues ---    0.00483   0.00725   0.00907   0.01223   0.01270
     Eigenvalues ---    0.02082   0.02267   0.02537   0.02842   0.03153
     Eigenvalues ---    0.03326   0.03775   0.03808   0.03968   0.04059
     Eigenvalues ---    0.04303   0.04460   0.04677   0.04777   0.04979
     Eigenvalues ---    0.05017   0.05228   0.05479   0.05765   0.06493
     Eigenvalues ---    0.06743   0.06804   0.07610   0.10699   0.11123
     Eigenvalues ---    0.12246   0.13168   0.13282   0.14050   0.15497
     Eigenvalues ---    0.15616   0.15836   0.15912   0.16653   0.16851
     Eigenvalues ---    0.18065   0.18760   0.19693   0.19971   0.20330
     Eigenvalues ---    0.23147   0.23593   0.28102   0.28293   0.29484
     Eigenvalues ---    0.32383   0.32406   0.33353   0.35306   0.35327
     Eigenvalues ---    0.35788   0.35879   0.36021   0.36123   0.36742
     Eigenvalues ---    0.36824   0.38314   0.40598   0.46508   0.47601
     Eigenvalues ---    0.50347   0.52383   0.53758   0.56664   0.57036
     Eigenvalues ---    0.84496   0.91273   2.64504
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18
 RFO step:  Lambda=-4.22465288D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  9.55D-04 SmlDif=  1.00D-05
 RMS Error=  0.1533730443D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.33701   -0.33701
 Iteration  1 RMS(Cart)=  0.20862428 RMS(Int)=  0.16665521
 Iteration  2 RMS(Cart)=  0.15398324 RMS(Int)=  0.08804973
 Iteration  3 RMS(Cart)=  0.13065539 RMS(Int)=  0.02980256
 Iteration  4 RMS(Cart)=  0.03332104 RMS(Int)=  0.02047051
 Iteration  5 RMS(Cart)=  0.00098358 RMS(Int)=  0.02045873
 Iteration  6 RMS(Cart)=  0.00003182 RMS(Int)=  0.02045872
 Iteration  7 RMS(Cart)=  0.00000091 RMS(Int)=  0.02045872
 ITry= 1 IFail=0 DXMaxC= 1.95D+00 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88259   0.00000  -0.00027  -0.00132  -0.00158   2.88100
    R2        2.05388   0.00004   0.00021   0.00028   0.00049   2.05436
    R3        2.05057   0.00000  -0.00006   0.00001  -0.00005   2.05052
    R4        2.05395   0.00002   0.00002   0.00010   0.00011   2.05406
    R5        2.88277  -0.00041   0.00026   0.00029   0.00056   2.88333
    R6        2.78363  -0.00032  -0.00122  -0.00008  -0.00130   2.78234
    R7        2.05870  -0.00011   0.00041   0.00035   0.00076   2.05945
    R8        2.28308   0.00030   0.00096   0.00054   0.00150   2.28458
    R9        2.47822  -0.00004  -0.00072  -0.00182  -0.00254   2.47569
   R10        4.25237   0.00063  -0.01395  -0.03215  -0.04610   4.20626
   R11        1.80863   0.00003   0.00005   0.00005   0.00010   1.80873
   R12        1.90931  -0.00004   0.00001   0.00011   0.00012   1.90944
   R13        1.91308  -0.00004  -0.00013   0.00012  -0.00001   1.91306
   R14        2.05936  -0.00005  -0.00003   0.00327   0.00325   2.06260
   R15        2.88462  -0.00011   0.00003  -0.01069  -0.01067   2.87396
   R16        3.89931   0.00003  -0.00195  -0.01354  -0.03399   3.86532
   R17        2.88436  -0.00097  -0.00107   0.00173  -0.00548   2.87888
   R18        2.77282   0.00002   0.00106  -0.00777  -0.05047   2.72236
   R19        2.04994   0.00000   0.00000  -0.00002  -0.00001   2.04993
   R20        2.05312  -0.00002  -0.00006   0.00481   0.00475   2.05787
   R21        2.05358  -0.00001   0.00001   0.00073   0.00073   2.05431
   R22        1.91147   0.00013   0.00035   0.00536   0.05293   1.96440
   R23        3.06166   0.00017   0.00317   0.02641   0.03287   3.09453
   R24        2.29981  -0.00196  -0.00054  -0.00093   0.01338   2.31319
   R25        3.86303   0.00010   0.00111   0.05948   0.08176   3.94479
   R26        2.46307  -0.00014   0.00005  -0.00382  -0.00377   2.45930
   R27        1.90869  -0.00008  -0.00020   0.00188   0.00504   1.91374
   R28        3.87750  -0.00067  -0.00417  -0.01731  -0.02641   3.85109
   R29        1.81047   0.00004  -0.00002  -0.00053  -0.00055   1.80993
   R30        4.17475  -0.00027  -0.00309   0.00360   0.00051   4.17526
    A1        1.95908  -0.00004   0.00037  -0.00168  -0.00131   1.95776
    A2        1.91326  -0.00003  -0.00051   0.00037  -0.00014   1.91311
    A3        1.95005   0.00004   0.00046   0.00097   0.00143   1.95148
    A4        1.85307   0.00003  -0.00089  -0.00101  -0.00191   1.85116
    A5        1.89150   0.00002   0.00085   0.00188   0.00273   1.89423
    A6        1.89332  -0.00002  -0.00036  -0.00060  -0.00096   1.89236
    A7        1.99204   0.00016   0.00233   0.00429   0.00662   1.99867
    A8        1.96796   0.00033   0.00131   0.00308   0.00439   1.97235
    A9        1.92143  -0.00013  -0.00091  -0.00078  -0.00167   1.91976
   A10        1.88088  -0.00052  -0.00062  -0.00415  -0.00481   1.87607
   A11        1.83729   0.00007  -0.00208  -0.00177  -0.00386   1.83343
   A12        1.85480   0.00006  -0.00041  -0.00140  -0.00182   1.85299
   A13        2.12480  -0.00041  -0.00057  -0.00540  -0.00598   2.11882
   A14        2.06813   0.00024   0.00161   0.00427   0.00586   2.07399
   A15        2.08980   0.00017  -0.00113   0.00110  -0.00004   2.08976
   A16        1.90005   0.00065   0.00680   0.01097   0.01777   1.91781
   A17        1.98966  -0.00009  -0.00036  -0.00034  -0.00070   1.98896
   A18        1.90606   0.00014   0.00111   0.00182   0.00292   1.90898
   A19        1.93173   0.00000   0.00162   0.00048   0.00209   1.93382
   A20        1.87581   0.00006   0.00109   0.00160   0.00267   1.87848
   A21        1.90920   0.00007  -0.00023  -0.00353  -0.02684   1.88236
   A22        2.22827  -0.00004  -0.00207   0.22192   0.14770   2.37598
   A23        1.83871  -0.00007   0.00003  -0.04396  -0.03719   1.80152
   A24        1.88634  -0.00004  -0.00032  -0.04741  -0.00781   1.87853
   A25        1.52091  -0.00009  -0.00216   0.14242   0.20093   1.72185
   A26        1.97785  -0.00015  -0.00087   0.07085   0.10555   2.08340
   A27        1.97112  -0.00003  -0.00051   0.04064   0.01750   1.98862
   A28        1.96892   0.00025   0.00451  -0.32647  -0.34892   1.62000
   A29        1.87395   0.00024   0.00197  -0.02764  -0.06143   1.81253
   A30        1.90897  -0.00004   0.00000  -0.00078  -0.00080   1.90817
   A31        1.96259  -0.00002   0.00021  -0.00112  -0.00107   1.96152
   A32        1.94134   0.00002  -0.00009   0.02013   0.01991   1.96125
   A33        1.86096   0.00002  -0.00007  -0.02241  -0.02253   1.83842
   A34        1.89668   0.00001   0.00009  -0.01219  -0.01208   1.88460
   A35        1.89058   0.00000  -0.00014   0.01416   0.01379   1.90437
   A36        1.17659  -0.00016   0.00019  -0.01074  -0.00563   1.17096
   A37        2.02665   0.00036  -0.00226  -0.01184  -0.05100   1.97566
   A38        2.12245   0.00000   0.00037  -0.02852  -0.07268   2.04976
   A39        2.08532  -0.00025  -0.00062   0.01949   0.03944   2.12476
   A40        2.07502   0.00024   0.00021   0.00769   0.03130   2.10632
   A41        1.96612  -0.00026  -0.00030  -0.01891   0.01233   1.97845
   A42        1.98672  -0.00029  -0.00188  -0.03146  -0.12753   1.85919
   A43        1.81622   0.00009   0.00509   0.01703   0.08911   1.90533
   A44        1.88124   0.00049  -0.00238   0.03020   0.07082   1.95206
   A45        1.99308   0.00013   0.00028  -0.00662  -0.00634   1.98674
   A46        1.60876   0.00028   0.02368   0.03730   0.07193   1.68069
   A47        1.89501   0.00057   0.02636   0.03875   0.06349   1.95850
   A48        1.39646  -0.00026   0.00234  -0.02901  -0.05019   1.34627
   A49        2.77866  -0.00088  -0.04810  -0.07666  -0.13519   2.64348
   A50        1.68229  -0.00032   0.00610   0.01305   0.04190   1.72419
   A51        3.00522   0.00001   0.02603   0.00829   0.02174   3.02695
   A52        1.65320  -0.00010  -0.02412  -0.02205  -0.03561   1.61760
    D1       -1.13795  -0.00014  -0.00011  -0.00359  -0.00368  -1.14163
    D2        2.99142   0.00017  -0.00215  -0.00389  -0.00606   2.98536
    D3        0.92344  -0.00003  -0.00187  -0.00359  -0.00546   0.91798
    D4        3.09044  -0.00013   0.00111  -0.00153  -0.00041   3.09004
    D5        0.93663   0.00018  -0.00094  -0.00183  -0.00279   0.93385
    D6       -1.13135  -0.00003  -0.00066  -0.00153  -0.00218  -1.13354
    D7        0.99104  -0.00012   0.00161  -0.00165  -0.00003   0.99102
    D8       -1.16277   0.00019  -0.00044  -0.00195  -0.00241  -1.16517
    D9        3.05243  -0.00001  -0.00016  -0.00165  -0.00180   3.05063
   D10       -2.43560  -0.00010  -0.02668  -0.04253  -0.06921  -2.50481
   D11        0.73860  -0.00027  -0.02276  -0.04143  -0.06418   0.67441
   D12       -0.23540   0.00003  -0.02378  -0.03866  -0.06245  -0.29786
   D13        2.93879  -0.00013  -0.01986  -0.03755  -0.05743   2.88136
   D14        1.73871  -0.00008  -0.02550  -0.04286  -0.06835   1.67036
   D15       -1.37028  -0.00025  -0.02158  -0.04176  -0.06333  -1.43360
   D16       -1.32488  -0.00014  -0.00073   0.00803   0.00729  -1.31760
   D17        0.73683   0.00002   0.00223   0.01140   0.01363   0.75046
   D18        2.74398  -0.00018  -0.00421   0.00343  -0.00078   2.74320
   D19       -1.47750  -0.00002  -0.00125   0.00680   0.00557  -1.47193
   D20        0.78165  -0.00006  -0.00135   0.00796   0.00660   0.78824
   D21        2.84336   0.00010   0.00161   0.01133   0.01294   2.85630
   D22       -0.25773  -0.00043   0.02501   0.04155   0.06655  -0.19118
   D23        2.85087  -0.00026   0.02108   0.04049   0.06158   2.91245
   D24       -0.03965   0.00008  -0.00721  -0.00588  -0.01310  -0.05275
   D25        3.13388  -0.00007  -0.00338  -0.00467  -0.00804   3.12583
   D26        2.09659  -0.00030  -0.01928  -0.01846  -0.03909   2.05750
   D27       -1.06884  -0.00082  -0.00919  -0.03075  -0.03859  -1.10743
   D28       -1.11150   0.00000   0.00179  -0.10665  -0.09999  -1.21149
   D29        0.95250  -0.00001   0.00183  -0.13582  -0.12914   0.82336
   D30        3.07649   0.00000   0.00173  -0.10367  -0.09702   2.97947
   D31        1.14227  -0.00007  -0.00140   0.19177   0.17005   1.31232
   D32       -3.07691  -0.00008  -0.00136   0.16260   0.14090  -2.93601
   D33       -0.95293  -0.00007  -0.00146   0.19475   0.17303  -0.77990
   D34        3.12588   0.00014   0.00245  -0.09301  -0.09953   3.02636
   D35       -1.09330   0.00013   0.00249  -0.12218  -0.12868  -1.22198
   D36        1.03068   0.00014   0.00239  -0.09003  -0.09655   0.93413
   D37        0.99004  -0.00003   0.00089  -0.14258  -0.11732   0.87272
   D38        3.05404  -0.00004   0.00093  -0.17175  -0.14647   2.90757
   D39       -1.10516  -0.00003   0.00083  -0.13961  -0.11434  -1.21951
   D40       -0.29622  -0.00002  -0.00918   0.86332   0.90208   0.60586
   D41       -2.25832  -0.00002  -0.00654   0.69316   0.64260  -1.61572
   D42        2.03267   0.00016  -0.00526   0.59695   0.53555   2.56822
   D43        1.86359  -0.00005  -0.00020  -0.56745  -0.54508   1.31851
   D44       -1.24737   0.00006   0.00164  -0.51627  -0.50264  -1.75001
   D45       -2.33298  -0.00010  -0.00095  -0.56073  -0.54475  -2.87773
   D46        0.83925   0.00001   0.00089  -0.50955  -0.50231   0.33694
   D47       -0.63945  -0.00017  -0.00173  -0.51637  -0.46552  -1.10497
   D48        2.53278  -0.00006   0.00011  -0.46520  -0.42308   2.10970
   D49       -0.14403  -0.00007  -0.00073  -0.48018  -0.49631  -0.64033
   D50        3.02820   0.00004   0.00111  -0.42901  -0.45387   2.57433
   D51        0.36473   0.00001  -0.00821   0.75000   0.73502   1.09975
   D52       -1.78386  -0.00021  -0.00325   0.74918   0.72940  -1.05447
   D53       -1.74982  -0.00003  -0.00737   0.76135   0.76319  -0.98663
   D54        2.38477  -0.00025  -0.00241   0.76052   0.75757  -3.14084
   D55        2.34039   0.00002  -0.00737   0.66288   0.66170   3.00209
   D56        0.19179  -0.00020  -0.00241   0.66205   0.65608   0.84788
   D57        0.02149   0.00029   0.00341   0.05085   0.07348   0.09497
   D58        3.13262   0.00018   0.00157   0.00018   0.03168  -3.11888
   D59        1.72720  -0.00039  -0.02766   0.24965   0.21077   1.93797
   D60        0.07400  -0.00029  -0.00354   0.27170   0.24637   0.32038
   D61       -1.35071   0.00084  -0.08743   0.26882   0.19232  -1.15839
   D62       -0.04792  -0.00004   0.00137  -0.10310  -0.09844  -0.14636
   D63        3.12347   0.00007   0.00315  -0.05268  -0.05283   3.07064
   D64       -0.15261   0.00033   0.00329  -0.53317  -0.50685  -0.65946
   D65        2.62775  -0.00047  -0.04974  -0.61016  -0.64787   1.97988
   D66        1.96651   0.00013   0.00257  -0.54982  -0.55212   1.41439
   D67       -1.53631  -0.00066  -0.05045  -0.62680  -0.69314  -2.22945
   D68       -2.34686   0.00049   0.00691  -0.50948  -0.48317  -2.83003
   D69        0.43351  -0.00031  -0.04611  -0.58646  -0.62419  -0.19069
         Item               Value     Threshold  Converged?
 Maximum Force            0.001964     0.000450     NO 
 RMS     Force            0.000299     0.000300     YES
 Maximum Displacement     1.946431     0.001800     NO 
 RMS     Displacement     0.483885     0.001200     NO 
 Predicted change in Energy=-2.994104D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 19:28:51 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.833500    0.615116    2.339334
      2          6           0       -4.001189    0.851589    1.388087
      3          1           0       -2.661616   -0.442513    2.522943
      4          1           0       -3.056123    1.055341    3.305802
      5          1           0       -1.912524    1.054977    1.965422
      6          6           0       -3.776021    0.337579   -0.030764
      7          8           0       -4.198297    0.936700   -0.992166
      8          8           0       -3.147017   -0.799320   -0.198450
      9          1           0       -2.836484   -1.195469    0.615647
     10          7           0       -4.384923    2.269620    1.289354
     11          1           0       -4.884806    0.322155    1.743925
     12          1           0       -4.892066    2.538364    2.120951
     13          1           0       -3.565202    2.860277    1.225844
     14          1           0       -7.039470    4.685402   -1.645641
     15          6           0       -6.406277    4.241296   -2.415816
     16          1           0       -7.916359    4.138879   -3.929425
     17          1           0       -7.195349    5.706367   -3.826936
     18          6           0       -6.968906    4.642688   -3.770536
     19          1           0       -5.766545    2.358217   -2.893912
     20          8           0       -4.476887    4.137824   -1.072365
     21          6           0       -5.007142    4.698207   -2.022732
     22          7           0       -6.379958    2.818407   -2.192102
     23          1           0       -7.287791    2.380021   -2.288168
     24          8           0       -4.422679    5.699602   -2.613724
     25          1           0       -6.305593    4.376070   -4.589503
     26          1           0       -4.893811    6.024190   -3.381842
     27         29           0       -5.595743    2.538531   -0.332063
     28         17           0       -7.387670    1.722788    0.670554
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524561   0.000000
     3  H    1.087123   2.181067   0.000000
     4  H    1.085090   2.147626   1.735532   0.000000
     5  H    1.086961   2.176512   1.764778   1.761941   0.000000
     6  C    2.565684   1.525794   2.893417   3.487995   2.823480
     7  O    3.614550   2.389916   4.076715   4.448726   3.739796
     8  O    2.922202   2.443811   2.787275   3.965830   3.105597
     9  H    2.499865   2.478639   2.057985   3.514445   2.782104
    10  N    2.499351   1.472349   3.441976   2.703007   2.836404
    11  H    2.155967   1.089817   2.476724   2.514181   3.069291
    12  H    2.825645   2.043517   3.744614   2.640818   3.332011
    13  H    2.610746   2.061852   3.661606   2.800568   2.556840
    14  H    7.080779   5.756108   7.927056   7.318551   7.246057
    15  C    6.966015   5.634203   7.768648   7.356002   7.038586
    16  H    8.806231   7.376366   9.499186   9.245465   8.961346
    17  H    9.108756   7.808201   9.934004   9.467903   9.115651
    18  C    8.405559   7.056286   9.166237   8.846100   8.446294
    19  H    6.247241   4.870516   6.843025   6.890597   6.337590
    20  O    5.172028   4.132729   6.099257   5.539731   5.030711
    21  C    6.357984   5.238520   7.252010   6.743161   6.225364
    22  N    6.161637   4.727015   6.833105   6.662074   6.352375
    23  H    6.661034   5.162626   7.246722   7.138228   6.981566
    24  O    7.273945   6.300427   8.198309   7.647054   6.988706
    25  H    8.614463   7.311896   9.331892   9.160903   8.561294
    26  H    8.138477   7.092587   9.037003   8.531772   7.885074
    27  Cu   4.297193   2.889168   5.064265   4.677989   4.587534
    28  Cl   4.975161   3.569607   5.518647   5.113934   5.665676
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.208948   0.000000
     8  O    1.310078   2.179207   0.000000
     9  H    1.910711   2.997623   0.957141   0.000000
    10  N    2.417903   2.648931   3.628273   3.854658   0.000000
    11  H    2.092645   2.887066   2.837329   2.787799   2.061344
    12  H    3.273971   3.569052   4.423228   4.520273   1.010431
    13  H    2.826219   3.003419   3.949195   4.165627   1.012350
    14  H    5.671110   4.748901   6.879515   7.573847   4.636466
    15  C    5.276905   4.221647   6.399007   7.175765   4.658504
    16  H    6.840456   5.718866   7.813617   8.655523   6.572733
    17  H    7.411249   6.306185   8.478141   9.293632   6.773931
    18  C    6.535623   5.397218   7.548648   8.390447   6.157183
    19  H    4.030233   2.845479   4.908919   5.790591   4.406409
    20  O    4.002250   3.214224   5.187260   5.829607   3.012699
    21  C    4.949613   3.983118   6.083656   6.812358   4.153926
    22  N    4.195995   3.120947   5.245427   6.045731   4.049922
    23  H    4.647577   3.647981   5.623268   6.405498   4.608415
    24  O    5.986747   5.036371   7.049600   7.777330   5.196174
    25  H    6.594713   5.404701   7.486161   8.376775   6.533533
    26  H    6.694529   5.663642   7.729525   8.505057   6.014634
    27  Cu   2.871647   2.225859   4.141903   4.738610   2.041418
    28  Cl   3.931242   3.681667   5.009924   5.406712   3.114230
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.248062   0.000000
    13  H    2.907203   1.632609   0.000000
    14  H    5.930401   4.838215   4.862823   0.000000
    15  C    5.914219   5.076915   4.820852   1.091483   0.000000
    16  H    7.479612   6.950902   6.866163   2.506650   2.140526
    17  H    8.084729   7.121707   6.841695   2.413445   2.181817
    18  C    7.308882   6.591742   6.302857   2.126495   1.520833
    19  H    5.141258   5.093723   4.697911   2.931605   2.045439
    20  O    4.759959   3.595540   2.782995   2.682409   2.353319
    21  C    5.775162   4.674213   4.001303   2.067056   1.523437
    22  N    4.894799   4.571069   4.427975   2.054080   1.440609
    23  H    5.125126   5.020448   5.141653   2.406094   2.063421
    24  O    6.936829   5.712346   4.851734   2.968734   2.469916
    25  H    7.652788   7.099677   6.604971   3.049686   2.180187
    26  H    7.667253   6.513963   5.745112   3.067670   2.529717
    27  Cu   3.118890   2.551948   2.579475   2.901533   2.810410
    28  Cl   3.062389   2.999476   4.026598   3.776650   4.102646
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.728404   0.000000
    18  C    1.084775   1.088977   0.000000
    19  H    2.977372   3.757942   2.726344   0.000000
    20  O    4.471326   4.175886   3.707448   2.854514   0.000000
    21  C    3.523049   3.009948   2.628007   2.609828   1.224090
    22  N    2.668795   3.417288   2.483206   1.039513   2.572226
    23  H    2.486444   3.666188   2.723741   1.637556   3.531179
    24  O    4.046322   3.026487   2.989741   3.612387   2.194967
    25  H    1.756852   1.772812   1.087095   2.690229   3.971295
    26  H    3.604170   2.365628   2.523024   3.799882   3.010961
    27  Cu   4.570272   4.980770   4.258656   2.573860   2.087492
    28  Cl   5.222721   6.011099   5.331460   3.967018   4.164471
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.333872   0.000000
    23  H    3.262791   1.012705   0.000000
    24  O    1.301407   3.508560   4.397098   0.000000
    25  H    2.894488   2.859960   3.200791   3.033283   0.000000
    26  H    1.902171   3.728426   4.495245   0.957772   2.483520
    27  Cu   2.805176   2.037908   2.591235   4.071171   4.691080
    28  Cl   4.666243   3.226556   3.032486   5.949177   5.989908
                   26         27         28
    26  H    0.000000
    27  Cu   4.684408   0.000000
    28  Cl   6.414305   2.209453   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.02D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.941429    0.943390   -0.940491
      2          6           0       -2.752429    0.181383   -0.366113
      3          1           0       -4.844046    0.799437   -0.351937
      4          1           0       -4.167938    0.569958   -1.933799
      5          1           0       -3.741708    2.009480   -1.011551
      6          6           0       -2.292144    0.666642    1.005276
      7          8           0       -1.121351    0.686936    1.305922
      8          8           0       -3.194859    1.027415    1.883485
      9          1           0       -4.092947    0.993006    1.554285
     10          7           0       -1.579087    0.190485   -1.255494
     11          1           0       -3.015741   -0.866257   -0.221831
     12          1           0       -1.733800   -0.450464   -2.021144
     13          1           0       -1.434783    1.111220   -1.650811
     14          1           0        2.896561   -0.877019   -0.684678
     15          6           0        2.846377   -0.177951    0.152053
     16          1           0        4.283284   -1.181132    1.381189
     17          1           0        5.027699   -0.165870    0.196930
     18          6           0        4.181172   -0.224819    0.879416
     19          1           0        1.624681    0.102056    1.768493
     20          8           0        1.222340    1.213740   -0.829686
     21          6           0        2.399183    1.121315   -0.505812
     22          7           0        1.721737   -0.555587    0.969322
     23          1           0        1.814521   -1.477111    1.378903
     24          8           0        3.243308    2.069421   -0.792535
     25          1           0        4.272215    0.558274    1.627916
     26          1           0        4.122206    1.924553   -0.440574
     27         29           0        0.070424   -0.415666   -0.216704
     28         17           0       -0.464173   -2.557644   -0.305132
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8190618      0.3229678      0.2859315
 Leave Link  202 at Thu Jul 22 19:28:51 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.4193165958 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 19:28:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.73D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.08D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 19:28:51 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 19:28:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998317   -0.052066    0.006071   -0.024821 Ang=  -6.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7544 S= 0.5022
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04723447880    
 Leave Link  401 at Thu Jul 22 19:28:54 2021, MaxMem=  4294967296 cpu:        40.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.04209687846    
 DIIS: error= 2.27D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.04209687846     IErMin= 1 ErrMin= 2.27D-02
 ErrMax= 2.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D+00 BMatP= 2.24D+00
 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.41D-02 MaxDP=1.34D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.58D-02    CP:  1.44D+00
 E= -2745.26162052448     Delta-E=        1.780476353975 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.20D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.04209687846     IErMin= 1 ErrMin= 2.27D-02
 ErrMax= 6.20D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D+01 BMatP= 2.24D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.892D+00 0.108D+00
 Coeff:      0.892D+00 0.108D+00
 Gap=     0.058 Goal=   None    Shift=    0.000
 Gap=     0.489 Goal=   None    Shift=    0.000
 RMSDP=1.37D-01 MaxDP=1.84D+01 DE= 1.78D+00 OVMax= 6.26D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.56D-02    CP:  1.02D+00  1.17D-03
 E= -2747.37379861043     Delta-E=       -2.112178085946 Rises=F Damp=F
 DIIS: error= 1.67D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.37379861043     IErMin= 3 ErrMin= 1.67D-02
 ErrMax= 1.67D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.68D-01 BMatP= 2.24D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.507D-01 0.161D+00 0.788D+00
 Coeff:      0.507D-01 0.161D+00 0.788D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=1.90D-02 MaxDP=2.93D+00 DE=-2.11D+00 OVMax= 7.65D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.61D-03    CP:  8.67D-01  1.10D-01  5.60D-01
 E= -2747.47829053675     Delta-E=       -0.104491926323 Rises=F Damp=F
 DIIS: error= 1.83D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47829053675     IErMin= 4 ErrMin= 1.83D-03
 ErrMax= 1.83D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-02 BMatP= 9.68D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-01 0.180D-01 0.122D+00 0.871D+00
 Coeff:     -0.109D-01 0.180D-01 0.122D+00 0.871D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=3.25D-03 MaxDP=2.81D-01 DE=-1.04D-01 OVMax= 2.96D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.76D-03    CP:  8.50D-01  1.03D-01  5.59D-01  1.08D+00
 E= -2747.48194776306     Delta-E=       -0.003657226307 Rises=F Damp=F
 DIIS: error= 1.48D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48194776306     IErMin= 5 ErrMin= 1.48D-03
 ErrMax= 1.48D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.52D-03 BMatP= 2.08D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-02-0.308D-02 0.212D-01 0.390D+00 0.598D+00
 Coeff:     -0.648D-02-0.308D-02 0.212D-01 0.390D+00 0.598D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=7.96D-04 MaxDP=1.08D-01 DE=-3.66D-03 OVMax= 1.68D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.14D-04    CP:  8.54D-01  1.06D-01  5.59D-01  1.10D+00  9.17D-01
 E= -2747.48378232264     Delta-E=       -0.001834559582 Rises=F Damp=F
 DIIS: error= 5.44D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48378232264     IErMin= 6 ErrMin= 5.44D-04
 ErrMax= 5.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-03 BMatP= 9.52D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-02-0.263D-02 0.209D-01 0.605D-01 0.231D+00 0.693D+00
 Coeff:     -0.287D-02-0.263D-02 0.209D-01 0.605D-01 0.231D+00 0.693D+00
 Gap=     0.301 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.93D-04 MaxDP=9.11D-02 DE=-1.83D-03 OVMax= 6.17D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.05D-04    CP:  8.56D-01  9.89D-02  5.76D-01  1.07D+00  9.39D-01
                    CP:  1.00D+00
 E= -2747.48417710006     Delta-E=       -0.000394777422 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48417710006     IErMin= 7 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-04 BMatP= 1.95D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.329D-03-0.890D-03 0.125D-01-0.763D-01-0.573D-01 0.256D+00
 Coeff-Com:  0.866D+00
 Coeff:     -0.329D-03-0.890D-03 0.125D-01-0.763D-01-0.573D-01 0.256D+00
 Coeff:      0.866D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.35D-04 MaxDP=6.99D-02 DE=-3.95D-04 OVMax= 7.36D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.69D-04    CP:  8.58D-01  9.42D-02  5.92D-01  1.05D+00  9.58D-01
                    CP:  1.01D+00  1.46D+00
 E= -2747.48435971268     Delta-E=       -0.000182612614 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48435971268     IErMin= 8 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.08D-05 BMatP= 4.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-03 0.492D-04 0.341D-03-0.255D-01-0.507D-01-0.101D+00
 Coeff-Com:  0.205D+00 0.971D+00
 Coeff:      0.328D-03 0.492D-04 0.341D-03-0.255D-01-0.507D-01-0.101D+00
 Coeff:      0.205D+00 0.971D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.49D-04 MaxDP=3.39D-02 DE=-1.83D-04 OVMax= 5.24D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.38D-05    CP:  8.57D-01  9.29D-02  5.98D-01  1.04D+00  9.87D-01
                    CP:  9.88D-01  1.75D+00  1.68D+00
 E= -2747.48444487048     Delta-E=       -0.000085157809 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48444487048     IErMin= 9 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.60D-05 BMatP= 7.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-03 0.241D-03-0.201D-02 0.764D-02-0.441D-02-0.108D+00
 Coeff-Com: -0.133D+00 0.387D+00 0.852D+00
 Coeff:      0.208D-03 0.241D-03-0.201D-02 0.764D-02-0.441D-02-0.108D+00
 Coeff:     -0.133D+00 0.387D+00 0.852D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=2.79D-02 DE=-8.52D-05 OVMax= 3.92D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.25D-05    CP:  8.56D-01  9.24D-02  6.02D-01  1.04D+00  1.00D+00
                    CP:  9.32D-01  1.94D+00  2.16D+00  1.78D+00
 E= -2747.48449773196     Delta-E=       -0.000052861477 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48449773196     IErMin=10 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-05 BMatP= 3.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-03-0.529D-04 0.660D-03 0.716D-02 0.212D-01 0.652D-01
 Coeff-Com: -0.779D-01-0.587D+00-0.134D+00 0.171D+01
 Coeff:     -0.144D-03-0.529D-04 0.660D-03 0.716D-02 0.212D-01 0.652D-01
 Coeff:     -0.779D-01-0.587D+00-0.134D+00 0.171D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.91D-04 MaxDP=4.08D-02 DE=-5.29D-05 OVMax= 6.37D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.83D-05    CP:  8.54D-01  9.19D-02  6.08D-01  1.03D+00  1.02D+00
                    CP:  8.36D-01  2.17D+00  2.92D+00  3.00D+00  2.20D+00
 E= -2747.48456997814     Delta-E=       -0.000072246175 Rises=F Damp=F
 DIIS: error= 8.57D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48456997814     IErMin=11 ErrMin= 8.57D-05
 ErrMax= 8.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-05 BMatP= 2.00D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-03-0.122D-03 0.532D-03-0.531D-02 0.154D-03 0.903D-01
 Coeff-Com:  0.118D+00-0.256D+00-0.657D+00-0.694D-01 0.178D+01
 Coeff:     -0.157D-03-0.122D-03 0.532D-03-0.531D-02 0.154D-03 0.903D-01
 Coeff:      0.118D+00-0.256D+00-0.657D+00-0.694D-01 0.178D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.09D-04 MaxDP=3.85D-02 DE=-7.22D-05 OVMax= 7.26D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.40D-04    CP:  8.52D-01  9.22D-02  6.12D-01  1.03D+00  1.05D+00
                    CP:  7.36D-01  2.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.48463143853     Delta-E=       -0.000061460391 Rises=F Damp=F
 DIIS: error= 5.36D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48463143853     IErMin=12 ErrMin= 5.36D-05
 ErrMax= 5.36D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-06 BMatP= 1.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.512D-04 0.315D-04-0.134D-02-0.617D-02-0.168D-01-0.177D-01
 Coeff-Com:  0.109D+00 0.373D+00-0.967D-01-0.134D+01 0.468D+00 0.153D+01
 Coeff:      0.512D-04 0.315D-04-0.134D-02-0.617D-02-0.168D-01-0.177D-01
 Coeff:      0.109D+00 0.373D+00-0.967D-01-0.134D+01 0.468D+00 0.153D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.64D-04 MaxDP=3.08D-02 DE=-6.15D-05 OVMax= 7.13D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  8.50D-01  9.25D-02  6.13D-01  1.04D+00  1.06D+00
                    CP:  6.69D-01  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.85D+00
 E= -2747.48466287011     Delta-E=       -0.000031431579 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48466287011     IErMin=13 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-06 BMatP= 6.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.577D-04 0.329D-04-0.849D-03-0.886D-03-0.621D-02-0.277D-01
 Coeff-Com:  0.209D-01 0.209D+00 0.117D+00-0.548D+00-0.230D+00 0.646D+00
 Coeff-Com:  0.821D+00
 Coeff:      0.577D-04 0.329D-04-0.849D-03-0.886D-03-0.621D-02-0.277D-01
 Coeff:      0.209D-01 0.209D+00 0.117D+00-0.548D+00-0.230D+00 0.646D+00
 Coeff:      0.821D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=7.40D-05 MaxDP=7.75D-03 DE=-3.14D-05 OVMax= 2.14D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.77D-05    CP:  8.49D-01  9.25D-02  6.13D-01  1.04D+00  1.07D+00
                    CP:  6.58D-01  2.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  1.26D+00
 E= -2747.48466623090     Delta-E=       -0.000003360795 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48466623090     IErMin=14 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-07 BMatP= 1.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.794D-05 0.596D-04 0.144D-02 0.238D-02-0.647D-02
 Coeff-Com: -0.235D-01-0.282D-01 0.775D-01 0.180D+00-0.235D+00-0.200D+00
 Coeff-Com:  0.347D+00 0.885D+00
 Coeff:      0.122D-04 0.794D-05 0.596D-04 0.144D-02 0.238D-02-0.647D-02
 Coeff:     -0.235D-01-0.282D-01 0.775D-01 0.180D+00-0.235D+00-0.200D+00
 Coeff:      0.347D+00 0.885D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.41D-05 MaxDP=4.33D-03 DE=-3.36D-06 OVMax= 8.82D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.42D-06    CP:  8.49D-01  9.24D-02  6.13D-01  1.04D+00  1.07D+00
                    CP:  6.61D-01  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.01D+00  1.33D+00  1.84D+00
 E= -2747.48466698372     Delta-E=       -0.000000752813 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48466698372     IErMin=15 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-07 BMatP= 4.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.884D-05-0.408D-05 0.258D-03 0.548D-03 0.195D-02 0.488D-02
 Coeff-Com: -0.119D-01-0.590D-01-0.752D-02 0.188D+00-0.155D-01-0.218D+00
 Coeff-Com: -0.896D-01 0.299D+00 0.906D+00
 Coeff:     -0.884D-05-0.408D-05 0.258D-03 0.548D-03 0.195D-02 0.488D-02
 Coeff:     -0.119D-01-0.590D-01-0.752D-02 0.188D+00-0.155D-01-0.218D+00
 Coeff:     -0.896D-01 0.299D+00 0.906D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.58D-03 DE=-7.53D-07 OVMax= 3.63D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.01D-06    CP:  8.49D-01  9.24D-02  6.12D-01  1.04D+00  1.07D+00
                    CP:  6.63D-01  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.02D+00  1.35D+00  2.22D+00  1.35D+00
 E= -2747.48466728141     Delta-E=       -0.000000297689 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48466728141     IErMin=16 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-07 BMatP= 1.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.544D-05-0.511D-05 0.384D-04-0.407D-03-0.494D-03 0.283D-02
 Coeff-Com:  0.515D-02-0.825D-03-0.266D-01-0.259D-01 0.714D-01 0.325D-01
 Coeff-Com: -0.126D+00-0.259D+00 0.139D+00 0.119D+01
 Coeff:     -0.544D-05-0.511D-05 0.384D-04-0.407D-03-0.494D-03 0.283D-02
 Coeff:      0.515D-02-0.825D-03-0.266D-01-0.259D-01 0.714D-01 0.325D-01
 Coeff:     -0.126D+00-0.259D+00 0.139D+00 0.119D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=7.17D-06 MaxDP=9.35D-04 DE=-2.98D-07 OVMax= 2.95D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.79D-06    CP:  8.48D-01  9.24D-02  6.12D-01  1.04D+00  1.07D+00
                    CP:  6.63D-01  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.04D+00  1.37D+00  2.33D+00  1.58D+00
                    CP:  1.78D+00
 E= -2747.48466753484     Delta-E=       -0.000000253435 Rises=F Damp=F
 DIIS: error= 8.45D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48466753484     IErMin=17 ErrMin= 8.45D-06
 ErrMax= 8.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-08 BMatP= 1.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.358D-05 0.716D-06-0.203D-03-0.337D-03-0.141D-02-0.477D-02
 Coeff-Com:  0.943D-02 0.522D-01 0.132D-01-0.157D+00 0.389D-02 0.173D+00
 Coeff-Com:  0.851D-01-0.237D+00-0.811D+00-0.188D+00 0.206D+01
 Coeff:      0.358D-05 0.716D-06-0.203D-03-0.337D-03-0.141D-02-0.477D-02
 Coeff:      0.943D-02 0.522D-01 0.132D-01-0.157D+00 0.389D-02 0.173D+00
 Coeff:      0.851D-01-0.237D+00-0.811D+00-0.188D+00 0.206D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=2.45D-03 DE=-2.53D-07 OVMax= 5.36D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  8.48D-01  9.24D-02  6.13D-01  1.04D+00  1.07D+00
                    CP:  6.60D-01  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.40D+00  2.34D+00  1.84D+00
                    CP:  3.00D+00  2.57D+00
 E= -2747.48466786783     Delta-E=       -0.000000332984 Rises=F Damp=F
 DIIS: error= 4.76D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48466786783     IErMin=18 ErrMin= 4.76D-06
 ErrMax= 4.76D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.68D-08 BMatP= 6.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.422D-05 0.262D-05-0.103D-03 0.141D-03-0.230D-03-0.376D-02
 Coeff-Com:  0.835D-03 0.233D-01 0.218D-01-0.546D-01-0.360D-01 0.527D-01
 Coeff-Com:  0.106D+00 0.526D-01-0.428D+00-0.856D+00 0.947D+00 0.118D+01
 Coeff:      0.422D-05 0.262D-05-0.103D-03 0.141D-03-0.230D-03-0.376D-02
 Coeff:      0.835D-03 0.233D-01 0.218D-01-0.546D-01-0.360D-01 0.527D-01
 Coeff:      0.106D+00 0.526D-01-0.428D+00-0.856D+00 0.947D+00 0.118D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.92D-03 DE=-3.33D-07 OVMax= 4.23D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.63D-06    CP:  8.48D-01  9.24D-02  6.13D-01  1.04D+00  1.07D+00
                    CP:  6.56D-01  2.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00  1.43D+00  2.28D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  2.17D+00
 E= -2747.48466799667     Delta-E=       -0.000000128848 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48466799667     IErMin=19 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.00D-09 BMatP= 2.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-06-0.127D-05 0.480D-04 0.824D-04 0.359D-03 0.109D-02
 Coeff-Com: -0.249D-02-0.132D-01-0.327D-02 0.381D-01 0.758D-03-0.433D-01
 Coeff-Com: -0.204D-01 0.686D-01 0.219D+00-0.464D-03-0.578D+00 0.882D-01
 Coeff-Com:  0.124D+01
 Coeff:     -0.440D-06-0.127D-05 0.480D-04 0.824D-04 0.359D-03 0.109D-02
 Coeff:     -0.249D-02-0.132D-01-0.327D-02 0.381D-01 0.758D-03-0.433D-01
 Coeff:     -0.204D-01 0.686D-01 0.219D+00-0.464D-03-0.578D+00 0.882D-01
 Coeff:      0.124D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=6.09D-04 DE=-1.29D-07 OVMax= 1.74D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  8.48D-01  9.25D-02  6.13D-01  1.04D+00  1.07D+00
                    CP:  6.54D-01  2.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00  1.44D+00  2.21D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00  1.45D+00
 E= -2747.48466801563     Delta-E=       -0.000000018957 Rises=F Damp=F
 DIIS: error= 4.72D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48466801563     IErMin=20 ErrMin= 4.72D-07
 ErrMax= 4.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-09 BMatP= 5.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-06 0.236D-07 0.183D-04-0.519D-04-0.145D-04 0.620D-03
 Coeff-Com:  0.319D-04-0.383D-02-0.386D-02 0.815D-02 0.631D-02-0.718D-02
 Coeff-Com: -0.178D-01-0.993D-02 0.773D-01 0.164D+00-0.198D+00-0.216D+00
 Coeff-Com:  0.717D-01 0.113D+01
 Coeff:     -0.384D-06 0.236D-07 0.183D-04-0.519D-04-0.145D-04 0.620D-03
 Coeff:      0.319D-04-0.383D-02-0.386D-02 0.815D-02 0.631D-02-0.718D-02
 Coeff:     -0.178D-01-0.993D-02 0.773D-01 0.164D+00-0.198D+00-0.216D+00
 Coeff:      0.717D-01 0.113D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.53D-04 DE=-1.90D-08 OVMax= 4.49D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48466801808     Delta-E=       -0.000000002451 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48466801808     IErMin=20 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-07-0.770D-05-0.240D-04-0.649D-04-0.804D-04 0.558D-03
 Coeff-Com:  0.198D-02-0.675D-04-0.611D-02 0.671D-03 0.767D-02 0.763D-03
 Coeff-Com: -0.176D-01-0.330D-01 0.358D-01 0.937D-01-0.702D-01-0.291D+00
 Coeff-Com:  0.237D+00 0.104D+01
 Coeff:     -0.356D-07-0.770D-05-0.240D-04-0.649D-04-0.804D-04 0.558D-03
 Coeff:      0.198D-02-0.675D-04-0.611D-02 0.671D-03 0.767D-02 0.763D-03
 Coeff:     -0.176D-01-0.330D-01 0.358D-01 0.937D-01-0.702D-01-0.291D+00
 Coeff:      0.237D+00 0.104D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.70D-07 MaxDP=3.30D-05 DE=-2.45D-09 OVMax= 1.61D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.51D-07    CP:  1.00D+00
 E= -2747.48466801864     Delta-E=       -0.000000000557 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48466801864     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-10 BMatP= 3.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.844D-05 0.155D-04-0.479D-05-0.216D-03 0.157D-03 0.186D-02
 Coeff-Com:  0.126D-02-0.437D-02-0.196D-02 0.457D-02 0.580D-02-0.257D-02
 Coeff-Com: -0.368D-01-0.436D-01 0.102D+00 0.480D-01-0.134D+00-0.307D+00
 Coeff-Com:  0.385D+00 0.982D+00
 Coeff:     -0.844D-05 0.155D-04-0.479D-05-0.216D-03 0.157D-03 0.186D-02
 Coeff:      0.126D-02-0.437D-02-0.196D-02 0.457D-02 0.580D-02-0.257D-02
 Coeff:     -0.368D-01-0.436D-01 0.102D+00 0.480D-01-0.134D+00-0.307D+00
 Coeff:      0.385D+00 0.982D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=6.83D-05 DE=-5.57D-10 OVMax= 1.08D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.47D-07    CP:  1.00D+00  1.40D+00
 E= -2747.48466801884     Delta-E=       -0.000000000202 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48466801884     IErMin=20 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-05 0.117D-04-0.268D-04-0.988D-04-0.103D-03 0.270D-03
 Coeff-Com:  0.571D-03-0.576D-03-0.861D-03 0.117D-02 0.431D-02-0.873D-03
 Coeff-Com: -0.207D-01 0.912D-03 0.318D-01 0.455D-01-0.147D+00-0.190D+00
 Coeff-Com:  0.245D+00 0.103D+01
 Coeff:      0.736D-05 0.117D-04-0.268D-04-0.988D-04-0.103D-03 0.270D-03
 Coeff:      0.571D-03-0.576D-03-0.861D-03 0.117D-02 0.431D-02-0.873D-03
 Coeff:     -0.207D-01 0.912D-03 0.318D-01 0.455D-01-0.147D+00-0.190D+00
 Coeff:      0.245D+00 0.103D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=4.69D-05 DE=-2.02D-10 OVMax= 4.94D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.35D-08    CP:  1.00D+00  1.62D+00  1.57D+00
 E= -2747.48466801894     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 8.06D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48466801894     IErMin=20 ErrMin= 8.06D-08
 ErrMax= 8.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-11 BMatP= 3.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-05-0.280D-05-0.495D-04-0.136D-03-0.417D-04 0.337D-03
 Coeff-Com:  0.987D-04-0.354D-03-0.368D-03 0.941D-03 0.428D-02 0.331D-02
 Coeff-Com: -0.148D-01-0.272D-02 0.307D-01 0.345D-01-0.109D+00-0.166D+00
 Coeff-Com:  0.170D+00 0.105D+01
 Coeff:     -0.147D-05-0.280D-05-0.495D-04-0.136D-03-0.417D-04 0.337D-03
 Coeff:      0.987D-04-0.354D-03-0.368D-03 0.941D-03 0.428D-02 0.331D-02
 Coeff:     -0.148D-01-0.272D-02 0.307D-01 0.345D-01-0.109D+00-0.166D+00
 Coeff:      0.170D+00 0.105D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.95D-05 DE=-1.00D-10 OVMax= 2.55D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  1.00D+00  1.68D+00  1.80D+00  1.43D+00
 E= -2747.48466801896     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 7.01D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48466801896     IErMin=20 ErrMin= 7.01D-08
 ErrMax= 7.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.35D-12 BMatP= 1.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-05 0.334D-04 0.740D-04-0.454D-04-0.261D-03 0.894D-04
 Coeff-Com:  0.373D-03-0.226D-03-0.156D-02-0.987D-03 0.511D-02 0.403D-02
 Coeff-Com: -0.899D-02-0.208D-01 0.373D-01 0.801D-01-0.408D-01-0.362D+00
 Coeff-Com: -0.188D+00 0.150D+01
 Coeff:      0.830D-05 0.334D-04 0.740D-04-0.454D-04-0.261D-03 0.894D-04
 Coeff:      0.373D-03-0.226D-03-0.156D-02-0.987D-03 0.511D-02 0.403D-02
 Coeff:     -0.899D-02-0.208D-01 0.373D-01 0.801D-01-0.408D-01-0.362D+00
 Coeff:     -0.188D+00 0.150D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.65D-05 DE=-2.36D-11 OVMax= 2.94D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.95D-08    CP:  1.00D+00  1.68D+00  2.06D+00  1.78D+00  1.86D+00
 E= -2747.48466801891     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 5.47D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48466801896     IErMin=20 ErrMin= 5.47D-08
 ErrMax= 5.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-12 BMatP= 7.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.452D-04 0.131D-03 0.246D-04-0.431D-03 0.204D-04 0.487D-03
 Coeff-Com:  0.297D-03-0.861D-03-0.431D-02-0.413D-02 0.146D-01 0.383D-02
 Coeff-Com: -0.265D-01-0.409D-01 0.894D-01 0.171D+00-0.916D-01-0.932D+00
 Coeff-Com: -0.292D+00 0.211D+01
 Coeff:      0.452D-04 0.131D-03 0.246D-04-0.431D-03 0.204D-04 0.487D-03
 Coeff:      0.297D-03-0.861D-03-0.431D-02-0.413D-02 0.146D-01 0.383D-02
 Coeff:     -0.265D-01-0.409D-01 0.894D-01 0.171D+00-0.916D-01-0.932D+00
 Coeff:     -0.292D+00 0.211D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=2.64D-05 DE= 5.46D-11 OVMax= 5.03D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.57D-08    CP:  1.00D+00  1.61D+00  2.39D+00  2.41D+00  3.00D+00
                    CP:  2.42D+00
 E= -2747.48466801903     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 2.91D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48466801903     IErMin=20 ErrMin= 2.91D-08
 ErrMax= 2.91D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-12 BMatP= 4.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-05 0.701D-04 0.464D-04-0.158D-03-0.134D-03 0.346D-03
 Coeff-Com:  0.977D-03-0.127D-02-0.587D-02 0.390D-02 0.805D-02 0.280D-02
 Coeff-Com: -0.410D-01-0.148D-01 0.902D-01 0.182D+00-0.217D+00-0.931D+00
 Coeff-Com:  0.592D+00 0.133D+01
 Coeff:      0.420D-05 0.701D-04 0.464D-04-0.158D-03-0.134D-03 0.346D-03
 Coeff:      0.977D-03-0.127D-02-0.587D-02 0.390D-02 0.805D-02 0.280D-02
 Coeff:     -0.410D-01-0.148D-01 0.902D-01 0.182D+00-0.217D+00-0.931D+00
 Coeff:      0.592D+00 0.133D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=1.93D-05 DE=-1.25D-10 OVMax= 4.04D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  1.00D+00  1.60D+00  2.69D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00
 E= -2747.48466801903     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48466801903     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-13 BMatP= 1.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-05 0.178D-04-0.102D-04-0.665D-04-0.311D-05 0.381D-03
 Coeff-Com:  0.678D-03-0.246D-03-0.267D-02 0.988D-03 0.750D-02 0.404D-03
 Coeff-Com: -0.281D-01-0.226D-01 0.740D-01 0.197D+00-0.178D+00-0.425D+00
 Coeff-Com:  0.350D+00 0.103D+01
 Coeff:     -0.287D-05 0.178D-04-0.102D-04-0.665D-04-0.311D-05 0.381D-03
 Coeff:      0.678D-03-0.246D-03-0.267D-02 0.988D-03 0.750D-02 0.404D-03
 Coeff:     -0.281D-01-0.226D-01 0.740D-01 0.197D+00-0.178D+00-0.425D+00
 Coeff:      0.350D+00 0.103D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=6.94D-08 MaxDP=9.50D-06 DE= 8.19D-12 OVMax= 1.48D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  1.60D+00  2.82D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.49D+00
 E= -2747.48466801908     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 4.95D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48466801908     IErMin=20 ErrMin= 4.95D-09
 ErrMax= 4.95D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-13 BMatP= 3.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-04 0.155D-04 0.918D-04 0.422D-04-0.133D-03-0.264D-03
 Coeff-Com:  0.266D-03 0.375D-03-0.584D-03-0.856D-03 0.488D-02 0.567D-03
 Coeff-Com: -0.143D-01-0.179D-01 0.724D-01 0.120D+00-0.230D+00-0.118D+00
 Coeff-Com:  0.335D+00 0.849D+00
 Coeff:     -0.490D-04 0.155D-04 0.918D-04 0.422D-04-0.133D-03-0.264D-03
 Coeff:      0.266D-03 0.375D-03-0.584D-03-0.856D-03 0.488D-02 0.567D-03
 Coeff:     -0.143D-01-0.179D-01 0.724D-01 0.120D+00-0.230D+00-0.118D+00
 Coeff:      0.335D+00 0.849D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.48D-08 MaxDP=3.31D-06 DE=-5.09D-11 OVMax= 3.76D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  7.87D-09    CP:  1.00D+00  1.58D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.38D+00  1.47D+00  1.45D+00
 E= -2747.48466801898     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 3.92D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48466801908     IErMin=20 ErrMin= 3.92D-09
 ErrMax= 3.92D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-14 BMatP= 1.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-05 0.152D-04-0.181D-04-0.148D-03-0.104D-03 0.403D-03
 Coeff-Com:  0.514D-03-0.759D-03-0.217D-02 0.283D-02 0.744D-02-0.298D-02
 Coeff-Com: -0.305D-01-0.590D-02 0.122D+00-0.422D-01-0.139D+00-0.400D-01
 Coeff-Com:  0.235D+00 0.894D+00
 Coeff:      0.249D-05 0.152D-04-0.181D-04-0.148D-03-0.104D-03 0.403D-03
 Coeff:      0.514D-03-0.759D-03-0.217D-02 0.283D-02 0.744D-02-0.298D-02
 Coeff:     -0.305D-01-0.590D-02 0.122D+00-0.422D-01-0.139D+00-0.400D-01
 Coeff:      0.235D+00 0.894D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.65D-06 DE= 9.46D-11 OVMax= 1.38D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.10D-09    CP:  1.00D+00  1.58D+00  2.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.41D+00  1.50D+00  1.67D+00  1.21D+00
 E= -2747.48466801903     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 3.33D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48466801908     IErMin=20 ErrMin= 3.33D-09
 ErrMax= 3.33D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-14 BMatP= 3.32D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-06-0.122D-04-0.522D-04 0.110D-04 0.181D-03 0.932D-04
 Coeff-Com: -0.306D-03-0.689D-03 0.107D-02 0.300D-02-0.627D-03-0.133D-01
 Coeff-Com: -0.128D-01 0.499D-01 0.227D-01-0.775D-01-0.966D-01 0.267D-01
 Coeff-Com:  0.470D+00 0.628D+00
 Coeff:      0.333D-06-0.122D-04-0.522D-04 0.110D-04 0.181D-03 0.932D-04
 Coeff:     -0.306D-03-0.689D-03 0.107D-02 0.300D-02-0.627D-03-0.133D-01
 Coeff:     -0.128D-01 0.499D-01 0.227D-01-0.775D-01-0.966D-01 0.267D-01
 Coeff:      0.470D+00 0.628D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.91D-09 MaxDP=2.79D-07 DE=-4.73D-11 OVMax= 1.13D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48466802     A.U. after   31 cycles
            NFock= 31  Conv=0.19D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739231183577D+03 PE=-9.650768018629D+03 EE= 2.592632850438D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Thu Jul 22 19:33:10 2021, MaxMem=  4294967296 cpu:      4091.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18012362D+03


 **** Warning!!: The largest beta MO coefficient is  0.17238916D+03

 Leave Link  801 at Thu Jul 22 19:33:10 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 19:33:11 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 19:33:11 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 19:37:31 2021, MaxMem=  4294967296 cpu:      4113.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+02 2.84D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+01 6.50D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-01 2.33D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.69D-03 6.89D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 7.02D-05 8.71D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.88D-07 5.98D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.41D-09 4.82D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.33D-11 6.36D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-13 6.49D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 8.70D-15 6.17D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.11D-15 7.14D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 6.68D-16 2.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.95 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 19:55:23 2021, MaxMem=  4294967296 cpu:     17144.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 19:55:23 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 19:55:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 19:58:57 2021, MaxMem=  4294967296 cpu:      3407.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.01895534D-01 1.60066910D+00-2.00708055D-01
 Polarizability= 1.53663573D+02 7.20190358D-01 1.15212402D+02
                 5.23980015D+00-9.16574974D-01 1.02972722D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002342   -0.000000088    0.000018915
      2        6           0.000014061   -0.000099167   -0.000015583
      3        1          -0.000019840   -0.000011981   -0.000069924
      4        1           0.000015460    0.000021375    0.000004706
      5        1           0.000014447    0.000030549    0.000012720
      6        6          -0.000150722   -0.000011147   -0.000090543
      7        8           0.000464927    0.000438476    0.000280954
      8        8           0.000120491   -0.000045550    0.000002134
      9        1          -0.000035816   -0.000045528    0.000019873
     10        7          -0.000559070    0.000262511   -0.000451363
     11        1           0.000089053    0.000015403    0.000052165
     12        1           0.000004651    0.000029434   -0.000012859
     13        1          -0.000032376    0.000033143    0.000010847
     14        1          -0.000963843   -0.001009703    0.000235599
     15        6          -0.006435814    0.013763731   -0.005708148
     16        1           0.000360657   -0.001230390    0.000447843
     17        1           0.002777592   -0.000306636    0.000824228
     18        6           0.004135510    0.005353794   -0.002507111
     19        1          -0.012778473    0.006884564    0.015374006
     20        8           0.000261536    0.009014020   -0.010537583
     21        6          -0.000352676    0.000471835    0.010879766
     22        7           0.010667557   -0.029283813   -0.011815498
     23        1          -0.000458434    0.003630031    0.003408204
     24        8           0.001264138   -0.004093048    0.002204171
     25        1          -0.000156841   -0.000861172   -0.000937628
     26        1          -0.001683648    0.001037813   -0.000423258
     27       29           0.003631716   -0.005266538   -0.000204756
     28       17          -0.000191900    0.001278083   -0.001001875
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.029283813 RMS     0.005227727
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 19:58:57 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.014066734 RMS     0.002474237
 Search for a local minimum.
 Step number  20 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24742D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  7.29D-03 DEPred=-2.99D-05 R=-2.44D+02
 Trust test=-2.44D+02 RLast= 3.05D+00 DXMaxT set to 7.21D-01
 ITU= -1  1  1  0 -1  0 -1  1  1  1  1  1  1  1  0  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.88769.
 Iteration  1 RMS(Cart)=  0.20748186 RMS(Int)=  0.13697033
 Iteration  2 RMS(Cart)=  0.15390117 RMS(Int)=  0.05836462
 Iteration  3 RMS(Cart)=  0.09260840 RMS(Int)=  0.00710489
 Iteration  4 RMS(Cart)=  0.00727020 RMS(Int)=  0.00196882
 Iteration  5 RMS(Cart)=  0.00005551 RMS(Int)=  0.00196775
 Iteration  6 RMS(Cart)=  0.00000010 RMS(Int)=  0.00196775
 ITry= 1 IFail=0 DXMaxC= 1.72D+00 DCOld= 1.00D+10 DXMaxT= 7.21D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88100  -0.00002   0.00141   0.00000   0.00141   2.88241
    R2        2.05436   0.00000  -0.00043   0.00000  -0.00043   2.05393
    R3        2.05052   0.00001   0.00004   0.00000   0.00004   2.05057
    R4        2.05406   0.00002  -0.00010   0.00000  -0.00010   2.05396
    R5        2.88333  -0.00025  -0.00050   0.00000  -0.00050   2.88284
    R6        2.78234   0.00050   0.00115   0.00000   0.00115   2.78349
    R7        2.05945  -0.00006  -0.00067   0.00000  -0.00067   2.05878
    R8        2.28458  -0.00069  -0.00133   0.00000  -0.00133   2.28325
    R9        2.47569   0.00012   0.00225   0.00000   0.00225   2.47794
   R10        4.20626  -0.00042   0.04092   0.00000   0.04092   4.24719
   R11        1.80873   0.00002  -0.00009   0.00000  -0.00009   1.80864
   R12        1.90944   0.00000  -0.00011   0.00000  -0.00011   1.90933
   R13        1.91306  -0.00001   0.00001   0.00000   0.00001   1.91308
   R14        2.06260   0.00031  -0.00288   0.00000  -0.00288   2.05972
   R15        2.87396   0.00008   0.00947   0.00000   0.00947   2.88343
   R16        3.86532   0.00056   0.03017   0.00000   0.03147   3.89679
   R17        2.87888  -0.00024   0.00486   0.00000   0.00572   2.88460
   R18        2.72236   0.01407   0.04480   0.00000   0.04931   2.77167
   R19        2.04993   0.00019   0.00001   0.00000   0.00001   2.04994
   R20        2.05787  -0.00092  -0.00422   0.00000  -0.00422   2.05365
   R21        2.05431   0.00082  -0.00065   0.00000  -0.00065   2.05366
   R22        1.96440  -0.01373  -0.04698   0.00000  -0.05126   1.91314
   R23        3.09453  -0.00479  -0.02918   0.00000  -0.03034   3.06419
   R24        2.31319  -0.00940  -0.01188   0.00000  -0.01345   2.29975
   R25        3.94479   0.00504  -0.07258   0.00000  -0.07506   3.86973
   R26        2.45930  -0.00335   0.00335   0.00000   0.00335   2.46265
   R27        1.91374   0.00180  -0.00448   0.00000  -0.00364   1.91009
   R28        3.85109  -0.00062   0.02344   0.00000   0.02430   3.87539
   R29        1.80993   0.00152   0.00049   0.00000   0.00049   1.81041
   R30        4.17526  -0.00077  -0.00046   0.00000  -0.00046   4.17480
    A1        1.95776  -0.00009   0.00116   0.00000   0.00116   1.95893
    A2        1.91311   0.00003   0.00013   0.00000   0.00013   1.91324
    A3        1.95148   0.00002  -0.00127   0.00000  -0.00127   1.95021
    A4        1.85116   0.00004   0.00169   0.00000   0.00169   1.85285
    A5        1.89423   0.00003  -0.00243   0.00000  -0.00243   1.89181
    A6        1.89236  -0.00002   0.00086   0.00000   0.00086   1.89322
    A7        1.99867   0.00017  -0.00588   0.00000  -0.00588   1.99279
    A8        1.97235   0.00050  -0.00389   0.00000  -0.00389   1.96845
    A9        1.91976  -0.00011   0.00148   0.00000   0.00148   1.92124
   A10        1.87607  -0.00056   0.00427   0.00000   0.00427   1.88034
   A11        1.83343   0.00009   0.00343   0.00000   0.00343   1.83685
   A12        1.85299  -0.00014   0.00161   0.00000   0.00162   1.85460
   A13        2.11882  -0.00194   0.00531   0.00000   0.00531   2.12413
   A14        2.07399   0.00092  -0.00520   0.00000  -0.00520   2.06879
   A15        2.08976   0.00103   0.00003   0.00000   0.00003   2.08979
   A16        1.91781  -0.00291  -0.01577   0.00000  -0.01577   1.90204
   A17        1.98896   0.00002   0.00062   0.00000   0.00062   1.98958
   A18        1.90898   0.00004  -0.00260   0.00000  -0.00260   1.90639
   A19        1.93382   0.00007  -0.00185   0.00000  -0.00185   1.93196
   A20        1.87848  -0.00004  -0.00237   0.00000  -0.00237   1.87611
   A21        1.88236   0.00113   0.02382   0.00000   0.02615   1.90851
   A22        2.37598  -0.00352  -0.13111   0.00000  -0.12496   2.25102
   A23        1.80152   0.00026   0.03301   0.00000   0.03240   1.83393
   A24        1.87853   0.00014   0.00693   0.00000   0.00247   1.88100
   A25        1.72185   0.00404  -0.17836   0.00000  -0.18452   1.53733
   A26        2.08340  -0.00361  -0.09369   0.00000  -0.09709   1.98631
   A27        1.98862   0.00313  -0.01553   0.00000  -0.01262   1.97600
   A28        1.62000   0.00010   0.30973   0.00000   0.31351   1.93351
   A29        1.81253  -0.00106   0.05453   0.00000   0.05757   1.87010
   A30        1.90817  -0.00101   0.00071   0.00000   0.00071   1.90888
   A31        1.96152  -0.00208   0.00095   0.00000   0.00097   1.96249
   A32        1.96125   0.00092  -0.01768   0.00000  -0.01766   1.94358
   A33        1.83842   0.00210   0.02000   0.00000   0.02001   1.85843
   A34        1.88460  -0.00017   0.01072   0.00000   0.01072   1.89532
   A35        1.90437   0.00038  -0.01224   0.00000  -0.01222   1.89215
   A36        1.17096   0.00460   0.00500   0.00000   0.00481   1.17577
   A37        1.97566   0.00043   0.04527   0.00000   0.04871   2.02436
   A38        2.04976   0.00360   0.06452   0.00000   0.06977   2.11954
   A39        2.12476  -0.00095  -0.03501   0.00000  -0.03755   2.08721
   A40        2.10632  -0.00258  -0.02779   0.00000  -0.03043   2.07589
   A41        1.97845  -0.00204  -0.01094   0.00000  -0.01480   1.96365
   A42        1.85919  -0.00236   0.11321   0.00000   0.12302   1.98221
   A43        1.90533  -0.00157  -0.07910   0.00000  -0.08400   1.82133
   A44        1.95206   0.00295  -0.06287   0.00000  -0.06592   1.88614
   A45        1.98674  -0.00075   0.00562   0.00000   0.00562   1.99237
   A46        1.68069  -0.00023  -0.06385   0.00000  -0.06473   1.61596
   A47        1.95850   0.00259  -0.05636   0.00000  -0.05567   1.90282
   A48        1.34627   0.00098   0.04456   0.00000   0.04699   1.39325
   A49        2.64348  -0.00236   0.12000   0.00000   0.12022   2.76369
   A50        1.72419  -0.00149  -0.03719   0.00000  -0.03893   1.68525
   A51        3.02695   0.00075  -0.01930   0.00000  -0.01774   3.00921
   A52        1.61760   0.00090   0.03161   0.00000   0.03086   1.64845
    D1       -1.14163  -0.00010   0.00327   0.00000   0.00326  -1.13837
    D2        2.98536   0.00012   0.00538   0.00000   0.00538   2.99074
    D3        0.91798   0.00004   0.00484   0.00000   0.00484   0.92282
    D4        3.09004  -0.00012   0.00036   0.00000   0.00036   3.09040
    D5        0.93385   0.00010   0.00248   0.00000   0.00248   0.93632
    D6       -1.13354   0.00003   0.00194   0.00000   0.00194  -1.13160
    D7        0.99102  -0.00011   0.00002   0.00000   0.00002   0.99104
    D8       -1.16517   0.00010   0.00214   0.00000   0.00214  -1.16304
    D9        3.05063   0.00003   0.00160   0.00000   0.00160   3.05223
   D10       -2.50481   0.00018   0.06144   0.00000   0.06144  -2.44337
   D11        0.67441   0.00014   0.05698   0.00000   0.05698   0.73139
   D12       -0.29786   0.00052   0.05544   0.00000   0.05544  -0.24242
   D13        2.88136   0.00048   0.05098   0.00000   0.05098   2.93234
   D14        1.67036   0.00016   0.06067   0.00000   0.06067   1.73103
   D15       -1.43360   0.00012   0.05621   0.00000   0.05621  -1.37739
   D16       -1.31760   0.00002  -0.00647   0.00000  -0.00647  -1.32406
   D17        0.75046   0.00003  -0.01210   0.00000  -0.01210   0.73836
   D18        2.74320  -0.00013   0.00069   0.00000   0.00069   2.74389
   D19       -1.47193  -0.00011  -0.00494   0.00000  -0.00494  -1.47687
   D20        0.78824   0.00008  -0.00586   0.00000  -0.00586   0.78239
   D21        2.85630   0.00010  -0.01149   0.00000  -0.01149   2.84481
   D22       -0.19118   0.00072  -0.05907   0.00000  -0.05907  -0.25025
   D23        2.91245   0.00075  -0.05467   0.00000  -0.05467   2.85778
   D24       -0.05275   0.00003   0.01163   0.00000   0.01163  -0.04112
   D25        3.12583   0.00006   0.00714   0.00000   0.00714   3.13297
   D26        2.05750  -0.00017   0.03470   0.00000   0.03457   2.09207
   D27       -1.10743  -0.00004   0.03425   0.00000   0.03438  -1.07305
   D28       -1.21149  -0.00085   0.08876   0.00000   0.08870  -1.12279
   D29        0.82336  -0.00015   0.11464   0.00000   0.11458   0.93794
   D30        2.97947  -0.00054   0.08612   0.00000   0.08605   3.06552
   D31        1.31232  -0.00140  -0.15095   0.00000  -0.14982   1.16250
   D32       -2.93601  -0.00070  -0.12507   0.00000  -0.12394  -3.05995
   D33       -0.77990  -0.00109  -0.15359   0.00000  -0.15247  -0.93237
   D34        3.02636   0.00026   0.08835   0.00000   0.08946   3.11582
   D35       -1.22198   0.00096   0.11422   0.00000   0.11534  -1.10664
   D36        0.93413   0.00057   0.08571   0.00000   0.08681   1.02095
   D37        0.87272   0.00204   0.10414   0.00000   0.10196   0.97468
   D38        2.90757   0.00275   0.13002   0.00000   0.12784   3.03541
   D39       -1.21951   0.00236   0.10150   0.00000   0.09931  -1.12019
   D40        0.60586   0.00128  -0.80076   0.00000  -0.80712  -0.20125
   D41       -1.61572  -0.00299  -0.57043   0.00000  -0.56713  -2.18285
   D42        2.56822   0.00008  -0.47540   0.00000  -0.47135   2.09688
   D43        1.31851   0.00063   0.48386   0.00000   0.48186   1.80036
   D44       -1.75001  -0.00034   0.44619   0.00000   0.44479  -1.30522
   D45       -2.87773   0.00016   0.48357   0.00000   0.48228  -2.39544
   D46        0.33694  -0.00081   0.44589   0.00000   0.44522   0.78216
   D47       -1.10497   0.00431   0.41323   0.00000   0.40900  -0.69597
   D48        2.10970   0.00334   0.37556   0.00000   0.37193   2.48163
   D49       -0.64033   0.00076   0.44057   0.00000   0.44310  -0.19723
   D50        2.57433  -0.00021   0.40289   0.00000   0.40604   2.98037
   D51        1.09975  -0.00198  -0.65246   0.00000  -0.65148   0.44826
   D52       -1.05447  -0.00271  -0.64747   0.00000  -0.64695  -1.70142
   D53       -0.98663  -0.00542  -0.67747   0.00000  -0.67819  -1.66482
   D54       -3.14084  -0.00615  -0.67248   0.00000  -0.67365   2.46869
   D55        3.00209  -0.00209  -0.58739   0.00000  -0.58808   2.41401
   D56        0.84788  -0.00282  -0.58239   0.00000  -0.58355   0.26433
   D57        0.09497   0.00096  -0.06523   0.00000  -0.06701   0.02796
   D58       -3.11888   0.00198  -0.02812   0.00000  -0.03053   3.13378
   D59        1.93797   0.00150  -0.18710   0.00000  -0.18641   1.75156
   D60        0.32038   0.00060  -0.21870   0.00000  -0.21727   0.10310
   D61       -1.15839   0.00101  -0.17072   0.00000  -0.17134  -1.32973
   D62       -0.14636   0.00168   0.08738   0.00000   0.08729  -0.05907
   D63        3.07064   0.00042   0.04689   0.00000   0.04698   3.11763
   D64       -0.65946   0.00277   0.44992   0.00000   0.44874  -0.21072
   D65        1.97988   0.00053   0.57511   0.00000   0.57428   2.55416
   D66        1.41439  -0.00076   0.49011   0.00000   0.49223   1.90662
   D67       -2.22945  -0.00299   0.61529   0.00000   0.61776  -1.61169
   D68       -2.83003   0.00508   0.42890   0.00000   0.42771  -2.40231
   D69       -0.19069   0.00285   0.55409   0.00000   0.55325   0.36256
         Item               Value     Threshold  Converged?
 Maximum Force            0.014067     0.000450     NO 
 RMS     Force            0.002474     0.000300     NO 
 Maximum Displacement     1.720637     0.001800     NO 
 RMS     Displacement     0.432130     0.001200     NO 
 Predicted change in Energy=-9.597651D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 19:58:57 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.697856    0.623075    2.109523
      2          6           0       -3.969025    0.869724    1.303392
      3          1           0       -2.447994   -0.432937    2.170738
      4          1           0       -2.843369    0.958717    3.131111
      5          1           0       -1.846405    1.153238    1.690802
      6          6           0       -3.855077    0.498909   -0.171992
      7          8           0       -4.347020    1.182492   -1.038341
      8          8           0       -3.236554   -0.611960   -0.492657
      9          1           0       -2.872102   -1.084452    0.255642
     10          7           0       -4.431567    2.266035    1.380684
     11          1           0       -4.782359    0.257051    1.690749
     12          1           0       -4.867401    2.422967    2.278612
     13          1           0       -3.650925    2.906174    1.305293
     14          1           0       -7.258514    5.006950   -2.138175
     15          6           0       -6.490804    4.295165   -2.441474
     16          1           0       -7.357443    3.859629   -4.355161
     17          1           0       -6.284827    5.228376   -4.406658
     18          6           0       -6.421487    4.244913   -3.964913
     19          1           0       -6.561866    2.234303   -2.445830
     20          8           0       -4.754277    4.253662   -0.788649
     21          6           0       -5.206565    4.791419   -1.782267
     22          7           0       -6.816007    3.000179   -1.834458
     23          1           0       -7.803318    2.899788   -1.642597
     24          8           0       -4.597836    5.837419   -2.265593
     25          1           0       -5.613831    3.601357   -4.303369
     26          1           0       -4.999795    6.193055   -3.059174
     27         29           0       -5.789613    2.627211   -0.098639
     28         17           0       -7.396114    1.490449    0.905124
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525305   0.000000
     3  H    1.086894   2.182372   0.000000
     4  H    1.085113   2.148389   1.736473   0.000000
     5  H    1.086908   2.176231   1.763008   1.762460   0.000000
     6  C    2.561229   1.525532   2.887318   3.485034   2.816542
     7  O    3.597463   2.392576   4.063754   4.437946   3.701641
     8  O    2.930332   2.440838   2.783442   3.969044   3.133038
     9  H    2.526437   2.473827   2.066865   3.527561   2.849385
    10  N    2.497255   1.472958   3.441395   2.701009   2.831528
    11  H    2.157429   1.089461   2.481075   2.515285   3.069686
    12  H    2.824027   2.042229   3.744510   2.639600   3.329286
    13  H    2.601475   2.061146   3.653177   2.788969   2.545131
    14  H    7.619771   6.307279   8.443945   7.977911   7.668316
    15  C    6.970099   5.667190   7.744143   7.449119   6.965475
    16  H    8.601115   7.241557   9.225843   9.210669   8.616830
    17  H    8.748473   7.547547   9.488619   9.321565   8.572360
    18  C    7.992617   6.720232   8.678545   8.599742   7.904235
    19  H    6.186912   4.758316   6.734302   6.823241   6.365218
    20  O    5.080299   4.055157   6.003426   5.465597   4.920978
    21  C    6.230148   5.141254   7.108435   6.664501   6.048904
    22  N    6.177765   4.742389   6.848899   6.678794   6.366756
    23  H    6.732576   5.244218   7.370758   7.152422   7.046048
    24  O    7.066892   6.149070   7.976228   7.483602   6.720490
    25  H    7.648416   6.450038   8.259063   8.362446   7.491119
    26  H    7.939713   6.959334   8.818585   8.388569   7.609592
    27  Cu   4.295522   2.892921   5.067642   4.679264   4.574230
    28  Cl   4.927123   3.505547   5.457571   5.095610   5.615181
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.208244   0.000000
     8  O    1.311269   2.179670   0.000000
     9  H    1.912105   2.998134   0.957092   0.000000
    10  N    2.421957   2.651960   3.635975   3.863083   0.000000
    11  H    2.094791   2.914428   2.812819   2.740117   2.062817
    12  H    3.276013   3.579350   4.421580   4.513935   1.010373
    13  H    2.831779   2.991362   3.972605   4.199218   1.012356
    14  H    5.980944   4.930812   7.103241   7.878842   5.280777
    15  C    5.148705   4.031541   6.202250   7.022088   4.792360
    16  H    6.407800   5.218333   7.203872   8.113059   6.633265
    17  H    6.797348   5.609798   7.662956   8.557776   6.760426
    18  C    5.916524   4.716636   6.766799   7.668986   6.037479
    19  H    3.938101   2.827167   4.793099   5.650349   4.379656
    20  O    3.909859   3.108101   5.105426   5.755744   2.959867
    21  C    4.779659   3.783727   5.894110   6.642939   4.120976
    22  N    4.217493   3.167599   5.259321   6.050381   4.069601
    23  H    4.849279   3.906434   5.874527   6.617731   4.572808
    24  O    5.782261   4.820519   6.825751   7.566180   5.106640
    25  H    5.457717   4.256305   6.158329   7.089321   5.957289
    26  H    6.486100   5.442024   7.483599   8.275095   5.954554
    27  Cu   2.877060   2.247515   4.143137   4.734324   2.040376
    28  Cl   3.831745   3.628892   4.865783   5.245819   3.101004
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.245887   0.000000
    13  H    2.906299   1.631151   0.000000
    14  H    6.584341   5.648221   5.411601   0.000000
    15  C    6.024983   5.331020   4.902292   1.089958   0.000000
    16  H    7.494175   7.229886   6.832869   2.498232   2.145450
    17  H    8.009361   7.387304   6.704957   2.478531   2.185236
    18  C    7.111702   6.687023   6.102730   2.149021   1.525843
    19  H    4.918075   5.022665   4.795406   2.875333   2.062091
    20  O    4.703308   3.573840   2.723546   2.942764   2.397723
    21  C    5.727328   4.713315   3.937917   2.093709   1.526463
    22  N    4.907908   4.587765   4.459217   2.077303   1.466702
    23  H    5.217418   4.921671   5.092393   2.232161   2.075567
    24  O    6.843041   5.690427   4.715937   2.790183   2.448022
    25  H    6.914129   6.728168   5.982756   3.060840   2.171890
    26  H    7.605603   6.536288   5.627753   2.712360   2.491315
    27  Cu   3.135942   2.558029   2.573486   3.461291   2.960171
    28  Cl   2.995028   3.024970   4.023786   4.652567   4.459342
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.739721   0.000000
    18  C    1.084781   1.086745   0.000000
    19  H    2.630622   3.589717   2.523860   0.000000
    20  O    4.433029   4.047547   3.587244   3.176702   0.000000
    21  C    3.480559   2.870715   2.557078   2.969174   1.216973
    22  N    2.717674   3.444304   2.498770   1.012388   2.629765
    23  H    2.911719   3.920227   3.018605   1.621498   3.443669
    24  O    3.986650   2.793032   2.957950   4.107596   2.171203
    25  H    1.763398   1.762979   1.086750   2.493603   3.676628
    26  H    3.561316   2.097052   2.576205   4.299764   2.996132
    27  Cu   4.700524   5.056711   4.238431   2.502011   2.047774
    28  Cl   5.769325   6.589544   5.679281   3.532447   4.181329
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.408644   0.000000
    23  H    3.215727   1.010779   0.000000
    24  O    1.303178   3.627133   4.392371   0.000000
    25  H    2.817458   2.811079   3.516499   3.191356   0.000000
    26  H    1.907310   3.872082   4.551049   0.958028   2.939722
    27  Cu   2.803273   2.050770   2.552080   4.052340   4.319678
    28  Cl   4.786710   3.181370   2.939886   6.064648   5.895835
                   26         27         28
    26  H    0.000000
    27  Cu   4.701470   0.000000
    28  Cl   6.600948   2.209211   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 9.61D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.807050    1.235413   -0.828878
      2          6           0       -2.683738    0.355141   -0.290504
      3          1           0       -4.668116    1.254846   -0.165911
      4          1           0       -4.162026    0.836151   -1.773363
      5          1           0       -3.475223    2.257795   -0.990105
      6          6           0       -2.057979    0.863155    1.004715
      7          8           0       -0.866822    0.806818    1.199200
      8          8           0       -2.847692    1.337052    1.938097
      9          1           0       -3.773207    1.351090    1.694682
     10          7           0       -1.597817    0.156126   -1.265580
     11          1           0       -3.066745   -0.636915   -0.053742
     12          1           0       -1.897666   -0.506494   -1.966921
     13          1           0       -1.379554    1.023436   -1.739920
     14          1           0        3.506910   -0.850052   -0.362262
     15          6           0        2.931606   -0.169829    0.265695
     16          1           0        4.131506   -0.446041    2.022653
     17          1           0        4.739215    0.818678    0.994158
     18          6           0        3.826231    0.370707    1.377299
     19          1           0        1.525126   -0.612059    1.707384
     20          8           0        1.257272    0.911119   -1.067435
     21          6           0        2.412701    0.905490   -0.685366
     22          7           0        1.764617   -0.902866    0.767701
     23          1           0        1.921695   -1.900611    0.806483
     24          8           0        3.229290    1.817206   -1.132834
     25          1           0        3.306381    1.111779    1.978625
     26          1           0        4.115023    1.761303   -0.772044
     27         29           0        0.057285   -0.569526   -0.318373
     28         17           0       -0.797600   -2.591616   -0.071514
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7552699      0.3369009      0.2977787
 Leave Link  202 at Thu Jul 22 19:58:57 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.8398124075 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 19:58:57 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.69D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.37D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 19:58:57 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 19:58:57 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999973   -0.006990   -0.000428   -0.002174 Ang=  -0.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998722    0.044882   -0.006369    0.022336 Ang=   5.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.12D-01
 Max alpha theta= 14.778 degrees.
 Max  beta theta= 14.835 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Thu Jul 22 19:58:59 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49065422538    
 DIIS: error= 2.41D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49065422538     IErMin= 1 ErrMin= 2.41D-03
 ErrMax= 2.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-02 BMatP= 1.71D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.530 Goal=   None    Shift=    0.000
 Gap=   228.389 Goal=   None    Shift=    0.000
 GapD=  102.530 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.14D-03 MaxDP=8.24D-02              OVMax= 1.03D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.13D-03    CP:  1.00D+00
 E= -2747.49195213893     Delta-E=       -0.001297913544 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49195213893     IErMin= 2 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 1.71D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
 Coeff-Com: -0.306D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.306D-02 0.100D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=8.08D-03 DE=-1.30D-03 OVMax= 2.12D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.47D-04    CP:  1.00D+00  1.07D+00
 E= -2747.49196259467     Delta-E=       -0.000010455740 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49196259467     IErMin= 3 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.19D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com: -0.780D-02 0.514D+00 0.494D+00
 Coeff-En:   0.000D+00 0.377D+00 0.623D+00
 Coeff:     -0.779D-02 0.513D+00 0.494D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.16D-05 MaxDP=1.23D-02 DE=-1.05D-05 OVMax= 1.31D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.19D-05    CP:  1.00D+00  1.09D+00  7.64D-01
 E= -2747.49198725344     Delta-E=       -0.000024658769 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49198725344     IErMin= 4 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-02 0.522D-01 0.131D+00 0.818D+00
 Coeff:     -0.176D-02 0.522D-01 0.131D+00 0.818D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.65D-05 MaxDP=2.69D-03 DE=-2.47D-05 OVMax= 3.45D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  1.00D+00  1.10D+00  8.04D-01  1.05D+00
 E= -2747.49198788335     Delta-E=       -0.000000629915 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49198788335     IErMin= 5 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 3.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-03-0.503D-01-0.190D-02 0.454D+00 0.598D+00
 Coeff:      0.234D-03-0.503D-01-0.190D-02 0.454D+00 0.598D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.68D-06 MaxDP=1.06D-03 DE=-6.30D-07 OVMax= 1.58D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.74D-06    CP:  1.00D+00  1.10D+00  8.27D-01  1.11D+00  8.91D-01
 E= -2747.49198826279     Delta-E=       -0.000000379443 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49198826279     IErMin= 6 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03-0.704D-02-0.705D-02-0.582D-02 0.630D-01 0.957D+00
 Coeff:      0.113D-03-0.704D-02-0.705D-02-0.582D-02 0.630D-01 0.957D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.08D-06 MaxDP=9.14D-04 DE=-3.79D-07 OVMax= 1.84D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.29D-06    CP:  1.00D+00  1.10D+00  8.27D-01  1.13D+00  1.01D+00
                    CP:  1.43D+00
 E= -2747.49198841395     Delta-E=       -0.000000151154 Rises=F Damp=F
 DIIS: error= 8.70D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49198841395     IErMin= 7 ErrMin= 8.70D-06
 ErrMax= 8.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 1.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.599D-04 0.192D-01-0.222D-02-0.199D+00-0.229D+00 0.338D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.599D-04 0.192D-01-0.222D-02-0.199D+00-0.229D+00 0.338D+00
 Coeff:      0.107D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.19D-06 MaxDP=5.98D-04 DE=-1.51D-07 OVMax= 2.52D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.65D-06    CP:  1.00D+00  1.10D+00  8.30D-01  1.13D+00  1.08D+00
                    CP:  2.01D+00  1.27D+00
 E= -2747.49198858938     Delta-E=       -0.000000175427 Rises=F Damp=F
 DIIS: error= 7.40D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49198858938     IErMin= 8 ErrMin= 7.40D-06
 ErrMax= 7.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 8.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.175D-01 0.431D-02-0.113D+00-0.198D+00-0.684D+00
 Coeff-Com:  0.681D+00 0.129D+01
 Coeff:     -0.130D-03 0.175D-01 0.431D-02-0.113D+00-0.198D+00-0.684D+00
 Coeff:      0.681D+00 0.129D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.00D-06 MaxDP=1.33D-03 DE=-1.75D-07 OVMax= 4.10D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.94D-06    CP:  1.00D+00  1.10D+00  8.25D-01  1.10D+00  1.27D+00
                    CP:  2.80D+00  2.51D+00  1.23D+00
 E= -2747.49198880297     Delta-E=       -0.000000213597 Rises=F Damp=F
 DIIS: error= 4.86D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49198880297     IErMin= 9 ErrMin= 4.86D-06
 ErrMax= 4.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 5.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04-0.124D-01 0.530D-02 0.174D+00 0.155D+00-0.821D+00
 Coeff-Com: -0.940D+00 0.973D+00 0.147D+01
 Coeff:     -0.105D-04-0.124D-01 0.530D-02 0.174D+00 0.155D+00-0.821D+00
 Coeff:     -0.940D+00 0.973D+00 0.147D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.76D-06 MaxDP=1.50D-03 DE=-2.14D-07 OVMax= 6.10D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.29D-06    CP:  1.00D+00  1.10D+00  8.27D-01  1.09D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  2.94D+00  1.70D+00
 E= -2747.49198897033     Delta-E=       -0.000000167356 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49198897033     IErMin=10 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 3.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-04-0.924D-02 0.105D-02 0.965D-01 0.106D+00-0.166D+00
 Coeff-Com: -0.569D+00 0.136D+00 0.530D+00 0.874D+00
 Coeff:      0.263D-04-0.924D-02 0.105D-02 0.965D-01 0.106D+00-0.166D+00
 Coeff:     -0.569D+00 0.136D+00 0.530D+00 0.874D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=2.56D-04 DE=-1.67D-07 OVMax= 1.94D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00  1.10D+00  8.28D-01  1.09D+00  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00  1.36D+00
 E= -2747.49198898726     Delta-E=       -0.000000016935 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49198898726     IErMin=11 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 5.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-04-0.138D-02-0.676D-03 0.510D-02 0.122D-01 0.110D+00
 Coeff-Com: -0.777D-01-0.934D-01-0.123D+00 0.402D+00 0.766D+00
 Coeff:      0.139D-04-0.138D-02-0.676D-03 0.510D-02 0.122D-01 0.110D+00
 Coeff:     -0.777D-01-0.934D-01-0.123D+00 0.402D+00 0.766D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.35D-07 MaxDP=5.88D-05 DE=-1.69D-08 OVMax= 4.96D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.51D-07    CP:  1.00D+00  1.10D+00  8.28D-01  1.09D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.34D+00
                    CP:  1.35D+00
 E= -2747.49198898970     Delta-E=       -0.000000002436 Rises=F Damp=F
 DIIS: error= 9.53D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49198898970     IErMin=12 ErrMin= 9.53D-07
 ErrMax= 9.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-05 0.275D-02-0.632D-03-0.323D-01-0.337D-01 0.105D+00
 Coeff-Com:  0.143D+00-0.380D-01-0.271D+00-0.115D+00 0.270D+00 0.969D+00
 Coeff:     -0.387D-05 0.275D-02-0.632D-03-0.323D-01-0.337D-01 0.105D+00
 Coeff:      0.143D+00-0.380D-01-0.271D+00-0.115D+00 0.270D+00 0.969D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.29D-07 MaxDP=9.76D-05 DE=-2.44D-09 OVMax= 2.86D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  1.00D+00  1.10D+00  8.28D-01  1.09D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00  1.29D+00
                    CP:  1.57D+00  1.86D+00
 E= -2747.49198899109     Delta-E=       -0.000000001396 Rises=F Damp=F
 DIIS: error= 8.09D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49198899109     IErMin=13 ErrMin= 8.09D-07
 ErrMax= 8.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 8.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-05 0.101D-02 0.142D-03-0.819D-02-0.102D-01-0.148D-01
 Coeff-Com:  0.469D-01 0.334D-01-0.185D-01-0.145D+00-0.222D+00 0.156D+00
 Coeff-Com:  0.118D+01
 Coeff:     -0.548D-05 0.101D-02 0.142D-03-0.819D-02-0.102D-01-0.148D-01
 Coeff:      0.469D-01 0.334D-01-0.185D-01-0.145D+00-0.222D+00 0.156D+00
 Coeff:      0.118D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.03D-07 MaxDP=8.10D-05 DE=-1.40D-09 OVMax= 2.19D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  1.00D+00  1.10D+00  8.27D-01  1.09D+00  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00  1.23D+00
                    CP:  1.68D+00  2.51D+00  1.83D+00
 E= -2747.49198899205     Delta-E=       -0.000000000960 Rises=F Damp=F
 DIIS: error= 6.62D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49198899205     IErMin=14 ErrMin= 6.62D-07
 ErrMax= 6.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 4.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-05-0.186D-02 0.533D-03 0.227D-01 0.240D-01-0.870D-01
 Coeff-Com: -0.937D-01 0.289D-01 0.211D+00 0.505D-01-0.241D+00-0.724D+00
 Coeff-Com:  0.326D+00 0.148D+01
 Coeff:      0.149D-05-0.186D-02 0.533D-03 0.227D-01 0.240D-01-0.870D-01
 Coeff:     -0.937D-01 0.289D-01 0.211D+00 0.505D-01-0.241D+00-0.724D+00
 Coeff:      0.326D+00 0.148D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.03D-07 MaxDP=1.14D-04 DE=-9.60D-10 OVMax= 2.97D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.00D+00  1.10D+00  8.27D-01  1.10D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00  1.16D+00
                    CP:  1.69D+00  3.00D+00  2.85D+00  2.23D+00
 E= -2747.49198899306     Delta-E=       -0.000000001006 Rises=F Damp=F
 DIIS: error= 4.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49198899306     IErMin=15 ErrMin= 4.19D-07
 ErrMax= 4.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 2.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-05-0.151D-02 0.427D-04 0.151D-01 0.174D-01-0.239D-01
 Coeff-Com: -0.636D-01-0.287D-01 0.109D+00 0.115D+00 0.905D-01-0.414D+00
 Coeff-Com: -0.782D+00 0.545D+00 0.142D+01
 Coeff:      0.492D-05-0.151D-02 0.427D-04 0.151D-01 0.174D-01-0.239D-01
 Coeff:     -0.636D-01-0.287D-01 0.109D+00 0.115D+00 0.905D-01-0.414D+00
 Coeff:     -0.782D+00 0.545D+00 0.142D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.69D-07 MaxDP=9.02D-05 DE=-1.01D-09 OVMax= 3.25D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.00D+00  1.10D+00  8.27D-01  1.10D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.10D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2747.49198899375     Delta-E=       -0.000000000692 Rises=F Damp=F
 DIIS: error= 1.97D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49198899375     IErMin=16 ErrMin= 1.97D-07
 ErrMax= 1.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-06 0.581D-03-0.282D-03-0.779D-02-0.811D-02 0.343D-01
 Coeff-Com:  0.419D-01-0.342D-01-0.664D-01-0.126D-01 0.141D+00 0.254D+00
 Coeff-Com: -0.319D+00-0.597D+00 0.322D+00 0.125D+01
 Coeff:      0.307D-06 0.581D-03-0.282D-03-0.779D-02-0.811D-02 0.343D-01
 Coeff:      0.419D-01-0.342D-01-0.664D-01-0.126D-01 0.141D+00 0.254D+00
 Coeff:     -0.319D+00-0.597D+00 0.322D+00 0.125D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.29D-07 MaxDP=4.06D-05 DE=-6.92D-10 OVMax= 1.86D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00  1.10D+00  8.27D-01  1.10D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00  1.09D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.36D+00
 E= -2747.49198899389     Delta-E=       -0.000000000139 Rises=F Damp=F
 DIIS: error= 5.53D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49198899389     IErMin=17 ErrMin= 5.53D-08
 ErrMax= 5.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-12 BMatP= 4.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-05 0.507D-03-0.801D-04-0.554D-02-0.618D-02 0.145D-01
 Coeff-Com:  0.296D-01-0.102D-01-0.382D-01-0.305D-01 0.279D-01 0.160D+00
 Coeff-Com:  0.744D-01-0.295D+00-0.199D+00 0.350D+00 0.929D+00
 Coeff:     -0.106D-05 0.507D-03-0.801D-04-0.554D-02-0.618D-02 0.145D-01
 Coeff:      0.296D-01-0.102D-01-0.382D-01-0.305D-01 0.279D-01 0.160D+00
 Coeff:      0.744D-01-0.295D+00-0.199D+00 0.350D+00 0.929D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=2.40D-05 DE=-1.39D-10 OVMax= 4.22D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.54D-08    CP:  1.00D+00  1.10D+00  8.27D-01  1.10D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00  1.10D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  1.51D+00
 E= -2747.49198899396     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49198899396     IErMin=18 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 8.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-06-0.184D-05 0.284D-04 0.261D-03 0.171D-03-0.296D-02
 Coeff-Com: -0.806D-03 0.253D-02 0.483D-02-0.443D-02-0.181D-01-0.137D-01
 Coeff-Com:  0.704D-01 0.459D-01-0.941D-01-0.157D+00 0.191D+00 0.977D+00
 Coeff:     -0.241D-06-0.184D-05 0.284D-04 0.261D-03 0.171D-03-0.296D-02
 Coeff:     -0.806D-03 0.253D-02 0.483D-02-0.443D-02-0.181D-01-0.137D-01
 Coeff:      0.704D-01 0.459D-01-0.941D-01-0.157D+00 0.191D+00 0.977D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.56D-08 MaxDP=5.61D-06 DE=-6.37D-11 OVMax= 9.11D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.00D+00  1.10D+00  8.27D-01  1.10D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00  1.10D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00  1.68D+00  1.54D+00
 E= -2747.49198899398     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49198899398     IErMin=19 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-06-0.111D-03 0.221D-04 0.127D-02 0.139D-02-0.389D-02
 Coeff-Com: -0.644D-02 0.251D-02 0.978D-02 0.511D-02-0.106D-01-0.388D-01
 Coeff-Com:  0.168D-02 0.764D-01 0.205D-01-0.117D+00-0.153D+00 0.265D+00
 Coeff-Com:  0.946D+00
 Coeff:      0.174D-06-0.111D-03 0.221D-04 0.127D-02 0.139D-02-0.389D-02
 Coeff:     -0.644D-02 0.251D-02 0.978D-02 0.511D-02-0.106D-01-0.388D-01
 Coeff:      0.168D-02 0.764D-01 0.205D-01-0.117D+00-0.153D+00 0.265D+00
 Coeff:      0.946D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=3.04D-06 DE=-2.64D-11 OVMax= 5.00D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.52D-09    CP:  1.00D+00  1.10D+00  8.27D-01  1.10D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00  1.10D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.29D+00  1.73D+00  1.70D+00  1.27D+00
 E= -2747.49198899390     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49198899398     IErMin=20 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 5.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-07-0.431D-06-0.671D-05-0.613D-04-0.597D-05 0.775D-03
 Coeff-Com:  0.144D-03-0.767D-03-0.118D-02 0.136D-02 0.564D-02 0.300D-02
 Coeff-Com: -0.211D-01-0.127D-01 0.295D-01 0.453D-01-0.650D-01-0.295D+00
 Coeff-Com:  0.437D-01 0.127D+01
 Coeff:      0.657D-07-0.431D-06-0.671D-05-0.613D-04-0.597D-05 0.775D-03
 Coeff:      0.144D-03-0.767D-03-0.118D-02 0.136D-02 0.564D-02 0.300D-02
 Coeff:     -0.211D-01-0.127D-01 0.295D-01 0.453D-01-0.650D-01-0.295D+00
 Coeff:      0.437D-01 0.127D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=2.79D-06 DE= 7.73D-11 OVMax= 6.06D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49198899396     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49198899398     IErMin=20 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 3.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.212D-04-0.124D-02-0.134D-02 0.389D-02 0.614D-02
 Coeff-Com: -0.220D-02-0.990D-02-0.477D-02 0.102D-01 0.370D-01 0.915D-03
 Coeff-Com: -0.742D-01-0.243D-01 0.114D+00 0.166D+00-0.245D+00-0.945D+00
 Coeff-Com: -0.165D+00 0.214D+01
 Coeff:      0.107D-03-0.212D-04-0.124D-02-0.134D-02 0.389D-02 0.614D-02
 Coeff:     -0.220D-02-0.990D-02-0.477D-02 0.102D-01 0.370D-01 0.915D-03
 Coeff:     -0.742D-01-0.243D-01 0.114D+00 0.166D+00-0.245D+00-0.945D+00
 Coeff:     -0.165D+00 0.214D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.86D-08 MaxDP=7.02D-06 DE=-5.55D-11 OVMax= 1.23D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.54D-08    CP:  1.00D+00
 E= -2747.49198899389     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 7.12D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.49198899398     IErMin=20 ErrMin= 7.12D-09
 ErrMax= 7.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-14 BMatP= 1.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-05 0.438D-04-0.124D-04-0.468D-03-0.139D-03 0.590D-03
 Coeff-Com:  0.588D-03-0.561D-03-0.357D-02-0.230D-02 0.138D-01 0.933D-02
 Coeff-Com: -0.209D-01-0.290D-01 0.438D-01 0.174D+00-0.891D-02-0.774D+00
 Coeff-Com: -0.970D-01 0.170D+01
 Coeff:      0.362D-05 0.438D-04-0.124D-04-0.468D-03-0.139D-03 0.590D-03
 Coeff:      0.588D-03-0.561D-03-0.357D-02-0.230D-02 0.138D-01 0.933D-02
 Coeff:     -0.209D-01-0.290D-01 0.438D-01 0.174D+00-0.891D-02-0.774D+00
 Coeff:     -0.970D-01 0.170D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.22D-08 MaxDP=6.60D-06 DE= 7.19D-11 OVMax= 1.09D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  2.00D+00
 E= -2747.49198899393     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 1.93D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.49198899398     IErMin=20 ErrMin= 1.93D-09
 ErrMax= 1.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-14 BMatP= 6.30D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.85D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.86D-15
 Inversion failed.  Reducing to 18 matrices.
 Coeff-Com:  0.173D-04-0.420D-04 0.185D-04 0.104D-03-0.530D-04-0.105D-02
 Coeff-Com: -0.127D-02 0.322D-02 0.549D-02-0.480D-02-0.133D-01 0.110D-02
 Coeff-Com:  0.626D-01 0.797D-01-0.187D+00-0.267D+00 0.459D+00 0.864D+00
 Coeff:      0.173D-04-0.420D-04 0.185D-04 0.104D-03-0.530D-04-0.105D-02
 Coeff:     -0.127D-02 0.322D-02 0.549D-02-0.480D-02-0.133D-01 0.110D-02
 Coeff:      0.626D-01 0.797D-01-0.187D+00-0.267D+00 0.459D+00 0.864D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.69D-06 DE=-4.37D-11 OVMax= 2.21D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.69D-09    CP:  1.00D+00  2.24D+00  1.39D+00
 E= -2747.49198899399     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.24D-09 at cycle  24 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49198899399     IErMin=19 ErrMin= 1.24D-09
 ErrMax= 1.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-15 BMatP= 1.19D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.99D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.00D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.00D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.07D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.428D-04 0.162D-03-0.205D-04-0.148D-02 0.462D-03 0.209D-02
 Coeff-Com:  0.270D-03-0.783D-02-0.521D-02 0.431D-01 0.655D-01-0.112D+00
 Coeff-Com: -0.147D+00 0.387D+00 0.775D+00
 Coeff:      0.428D-04 0.162D-03-0.205D-04-0.148D-02 0.462D-03 0.209D-02
 Coeff:      0.270D-03-0.783D-02-0.521D-02 0.431D-01 0.655D-01-0.112D+00
 Coeff:     -0.147D+00 0.387D+00 0.775D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.09D-09 MaxDP=6.85D-07 DE=-6.18D-11 OVMax= 8.48D-08

 SCF Done:  E(UBHandHLYP) =  -2747.49198899     A.U. after   24 cycles
            NFock= 24  Conv=0.51D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739238860131D+03 PE=-9.655748130921D+03 EE= 2.595177469389D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Thu Jul 22 20:02:16 2021, MaxMem=  4294967296 cpu:      3161.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14560984D+03


 **** Warning!!: The largest beta MO coefficient is  0.14527690D+03

 Leave Link  801 at Thu Jul 22 20:02:16 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 20:02:17 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 20:02:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 20:06:40 2021, MaxMem=  4294967296 cpu:      4154.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+02 2.80D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+01 5.12D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-01 1.94D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.48D-03 6.57D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.19D-05 6.92D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.35D-07 4.56D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.98D-09 4.75D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-11 4.88D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-13 3.36D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-15 3.33D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-15 3.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 20:24:43 2021, MaxMem=  4294967296 cpu:     17312.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 20:24:43 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 20:24:43 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 20:28:19 2021, MaxMem=  4294967296 cpu:      3440.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.18260635D+00 1.61760401D+00-2.59654093D-01
 Polarizability= 1.50342495D+02 2.50205856D+00 1.15279420D+02
                 5.18640978D+00-2.33806776D+00 1.04672920D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000019746   -0.000160116   -0.000052244
      2        6           0.000068345    0.000241656    0.000108463
      3        1          -0.000009731   -0.000036772   -0.000024305
      4        1          -0.000010917    0.000015785   -0.000010915
      5        1           0.000011670    0.000033616    0.000027613
      6        6           0.000170481   -0.000287280    0.000297736
      7        8          -0.000185045   -0.000126747   -0.000149524
      8        8           0.000148369    0.000122829   -0.000109777
      9        1          -0.000009545    0.000015686    0.000051973
     10        7           0.000369643   -0.000188262   -0.000167259
     11        1           0.000031835    0.000101388   -0.000042343
     12        1          -0.000186018   -0.000011092   -0.000132014
     13        1          -0.000033181   -0.000032283   -0.000075788
     14        1          -0.000000858   -0.000023860   -0.000046187
     15        6           0.000727227    0.000416971    0.000907119
     16        1          -0.000025918    0.000008020    0.000026988
     17        1           0.000017061    0.000005223    0.000062206
     18        6           0.000258700   -0.000014138    0.000084922
     19        1           0.000284436    0.000221694    0.000012078
     20        8          -0.001690859    0.001227104   -0.001624398
     21        6           0.000537580   -0.000694775    0.000735377
     22        7          -0.000908892   -0.001203899    0.000599211
     23        1           0.000405407    0.000532392   -0.000152301
     24        8          -0.000186231   -0.000169065   -0.000100273
     25        1          -0.000018287   -0.000023603   -0.000000466
     26        1           0.000001278    0.000077707   -0.000023725
     27       29           0.000684076   -0.000698061    0.000361775
     28       17          -0.000470371    0.000649884   -0.000563942
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001690859 RMS     0.000436366
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 20:28:19 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001808817 RMS     0.000284015
 Search for a local minimum.
 Step number  21 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28402D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  0 -1  0 -1  1  1  1  1  1  1  1  0  1  0  0  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00038   0.00181   0.00208   0.00245   0.00284
     Eigenvalues ---    0.00480   0.00721   0.00918   0.01225   0.01288
     Eigenvalues ---    0.02044   0.02330   0.02556   0.02865   0.03116
     Eigenvalues ---    0.03298   0.03777   0.03806   0.03962   0.04071
     Eigenvalues ---    0.04270   0.04474   0.04673   0.04777   0.04961
     Eigenvalues ---    0.05014   0.05226   0.05507   0.05748   0.06432
     Eigenvalues ---    0.06747   0.06848   0.07576   0.10738   0.11145
     Eigenvalues ---    0.12307   0.13168   0.13270   0.14035   0.15494
     Eigenvalues ---    0.15621   0.15835   0.15911   0.16649   0.16843
     Eigenvalues ---    0.18120   0.18741   0.19778   0.19990   0.20326
     Eigenvalues ---    0.23157   0.23614   0.28053   0.28306   0.29586
     Eigenvalues ---    0.32375   0.32508   0.33378   0.35289   0.35325
     Eigenvalues ---    0.35782   0.35818   0.36020   0.36102   0.36741
     Eigenvalues ---    0.36814   0.38106   0.40669   0.46495   0.47595
     Eigenvalues ---    0.50356   0.52420   0.53527   0.56696   0.57036
     Eigenvalues ---    0.84432   0.91238   2.64738
 RFO step:  Lambda=-2.03749400D-04 EMin= 3.81122486D-04
 Quintic linear search produced a step of  0.19982.
 Iteration  1 RMS(Cart)=  0.02489238 RMS(Int)=  0.00043644
 Iteration  2 RMS(Cart)=  0.00086705 RMS(Int)=  0.00008159
 Iteration  3 RMS(Cart)=  0.00000035 RMS(Int)=  0.00008159
 ITry= 1 IFail=0 DXMaxC= 1.82D-01 DCOld= 1.00D+10 DXMaxT= 7.21D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88241   0.00000  -0.00004  -0.00081  -0.00084   2.88156
    R2        2.05393   0.00003   0.00001   0.00030   0.00031   2.05424
    R3        2.05057   0.00000   0.00000  -0.00004  -0.00004   2.05053
    R4        2.05396   0.00001   0.00000   0.00010   0.00011   2.05406
    R5        2.88284  -0.00039   0.00001   0.00054   0.00055   2.88339
    R6        2.78349  -0.00029  -0.00003  -0.00113  -0.00116   2.78233
    R7        2.05878  -0.00010   0.00002   0.00035   0.00036   2.05915
    R8        2.28325   0.00024   0.00003   0.00076   0.00079   2.28404
    R9        2.47794  -0.00004  -0.00006  -0.00090  -0.00096   2.47698
   R10        4.24719   0.00056  -0.00103  -0.00871  -0.00975   4.23744
   R11        1.80864   0.00003   0.00000   0.00009   0.00009   1.80873
   R12        1.90933  -0.00004   0.00000   0.00011   0.00012   1.90944
   R13        1.91308  -0.00004   0.00000  -0.00011  -0.00011   1.91297
   R14        2.05972  -0.00003   0.00007  -0.00021  -0.00013   2.05959
   R15        2.88343  -0.00016  -0.00024   0.00036   0.00012   2.88355
   R16        3.89679   0.00004  -0.00050  -0.00098  -0.00154   3.89525
   R17        2.88460  -0.00095   0.00005  -0.00422  -0.00425   2.88034
   R18        2.77167   0.00020  -0.00023   0.00172   0.00138   2.77305
   R19        2.04994   0.00001   0.00000   0.00003   0.00003   2.04997
   R20        2.05365  -0.00002   0.00011  -0.00023  -0.00012   2.05353
   R21        2.05366   0.00000   0.00002   0.00000   0.00002   2.05368
   R22        1.91314  -0.00016   0.00033  -0.00081  -0.00036   1.91278
   R23        3.06419  -0.00004   0.00050   0.00346   0.00401   3.06819
   R24        2.29975  -0.00181  -0.00001  -0.00283  -0.00283   2.29691
   R25        3.86973   0.00019   0.00134   0.01109   0.01252   3.88225
   R26        2.46265  -0.00011  -0.00008   0.00061   0.00053   2.46318
   R27        1.91009  -0.00045   0.00028  -0.00132  -0.00107   1.90903
   R28        3.87539  -0.00068  -0.00042  -0.00418  -0.00458   3.87081
   R29        1.81041   0.00005  -0.00001  -0.00006  -0.00007   1.81034
   R30        4.17480  -0.00025   0.00001  -0.00099  -0.00098   4.17382
    A1        1.95893  -0.00004  -0.00003  -0.00076  -0.00079   1.95814
    A2        1.91324  -0.00003   0.00000  -0.00017  -0.00017   1.91307
    A3        1.95021   0.00003   0.00003   0.00092   0.00095   1.95116
    A4        1.85285   0.00003  -0.00004  -0.00100  -0.00105   1.85180
    A5        1.89181   0.00001   0.00006   0.00169   0.00175   1.89356
    A6        1.89322  -0.00001  -0.00002  -0.00079  -0.00081   1.89241
    A7        1.99279   0.00015   0.00015   0.00352   0.00367   1.99645
    A8        1.96845   0.00032   0.00010   0.00254   0.00263   1.97109
    A9        1.92124  -0.00012  -0.00004  -0.00159  -0.00162   1.91962
   A10        1.88034  -0.00050  -0.00011  -0.00170  -0.00182   1.87853
   A11        1.83685   0.00007  -0.00009  -0.00238  -0.00247   1.83438
   A12        1.85460   0.00006  -0.00004  -0.00102  -0.00106   1.85354
   A13        2.12413  -0.00045  -0.00013  -0.00260  -0.00274   2.12140
   A14        2.06879   0.00026   0.00013   0.00285   0.00298   2.07177
   A15        2.08979   0.00019   0.00000  -0.00030  -0.00030   2.08949
   A16        1.90204   0.00050   0.00040   0.00857   0.00897   1.91101
   A17        1.98958  -0.00008  -0.00002  -0.00060  -0.00062   1.98896
   A18        1.90639   0.00013   0.00007   0.00162   0.00168   1.90807
   A19        1.93196   0.00000   0.00005   0.00154   0.00159   1.93355
   A20        1.87611   0.00005   0.00006   0.00127   0.00133   1.87744
   A21        1.90851   0.00011  -0.00014   0.00003  -0.00017   1.90835
   A22        2.25102   0.00000   0.00454  -0.00725  -0.00284   2.24818
   A23        1.83393  -0.00008  -0.00096   0.00217   0.00124   1.83517
   A24        1.88100  -0.00003  -0.00107   0.00124   0.00027   1.88126
   A25        1.53733  -0.00004   0.00328  -0.00740  -0.00395   1.53338
   A26        1.98631  -0.00023   0.00169  -0.00360  -0.00185   1.98446
   A27        1.97600  -0.00011   0.00097  -0.00282  -0.00191   1.97409
   A28        1.93351   0.00019  -0.00708   0.01320   0.00602   1.93952
   A29        1.87010   0.00035  -0.00077   0.00360   0.00275   1.87285
   A30        1.90888  -0.00004  -0.00002   0.00021   0.00019   1.90907
   A31        1.96249  -0.00008  -0.00002   0.00008   0.00005   1.96254
   A32        1.94358   0.00002   0.00045  -0.00064  -0.00019   1.94339
   A33        1.85843   0.00005  -0.00050   0.00057   0.00006   1.85849
   A34        1.89532   0.00001  -0.00027   0.00044   0.00016   1.89548
   A35        1.89215   0.00003   0.00031  -0.00058  -0.00026   1.89189
   A36        1.17577  -0.00016  -0.00016  -0.00142  -0.00160   1.17418
   A37        2.02436   0.00041  -0.00046   0.00035  -0.00012   2.02425
   A38        2.11954  -0.00014  -0.00058  -0.00060  -0.00133   2.11821
   A39        2.08721  -0.00014   0.00038  -0.00077  -0.00031   2.08690
   A40        2.07589   0.00028   0.00017   0.00137   0.00162   2.07751
   A41        1.96365  -0.00021  -0.00049  -0.00307  -0.00351   1.96014
   A42        1.98221  -0.00035  -0.00090   0.00236   0.00127   1.98348
   A43        1.82133  -0.00012   0.00102   0.00424   0.00540   1.82674
   A44        1.88614   0.00037   0.00098  -0.00596  -0.00494   1.88120
   A45        1.99237   0.00010  -0.00014   0.00070   0.00056   1.99293
   A46        1.61596   0.00023   0.00144   0.01995   0.02142   1.63738
   A47        1.90282   0.00054   0.00156   0.03187   0.03336   1.93618
   A48        1.39325  -0.00022  -0.00064  -0.00125  -0.00202   1.39123
   A49        2.76369  -0.00079  -0.00299  -0.05232  -0.05538   2.70832
   A50        1.68525  -0.00031   0.00059  -0.01291  -0.01271   1.67254
   A51        3.00921   0.00000   0.00080   0.01870   0.01940   3.02861
   A52        1.64845  -0.00009  -0.00095  -0.00619  -0.00706   1.64139
    D1       -1.13837  -0.00013  -0.00008  -0.00021  -0.00029  -1.13865
    D2        2.99074   0.00017  -0.00014  -0.00279  -0.00293   2.98782
    D3        0.92282  -0.00003  -0.00012  -0.00206  -0.00218   0.92064
    D4        3.09040  -0.00013  -0.00001   0.00162   0.00161   3.09201
    D5        0.93632   0.00017  -0.00006  -0.00096  -0.00103   0.93529
    D6       -1.13160  -0.00003  -0.00005  -0.00024  -0.00029  -1.13189
    D7        0.99104  -0.00012   0.00000   0.00212   0.00213   0.99316
    D8       -1.16304   0.00018  -0.00005  -0.00046  -0.00051  -1.16355
    D9        3.05223  -0.00001  -0.00004   0.00027   0.00023   3.05246
   D10       -2.44337  -0.00009  -0.00155  -0.04181  -0.04337  -2.48674
   D11        0.73139  -0.00024  -0.00144  -0.03992  -0.04136   0.69003
   D12       -0.24242   0.00005  -0.00140  -0.03727  -0.03868  -0.28110
   D13        2.93234  -0.00010  -0.00129  -0.03538  -0.03667   2.89567
   D14        1.73103  -0.00007  -0.00153  -0.04027  -0.04180   1.68923
   D15       -1.37739  -0.00022  -0.00142  -0.03837  -0.03979  -1.41718
   D16       -1.32406  -0.00013   0.00016   0.00313   0.00329  -1.32078
   D17        0.73836   0.00002   0.00031   0.00660   0.00691   0.74527
   D18        2.74389  -0.00017  -0.00002  -0.00196  -0.00198   2.74191
   D19       -1.47687  -0.00002   0.00012   0.00151   0.00164  -1.47523
   D20        0.78239  -0.00005   0.00015   0.00199   0.00213   0.78452
   D21        2.84481   0.00010   0.00029   0.00546   0.00575   2.85057
   D22       -0.25025  -0.00036   0.00149   0.04269   0.04418  -0.20607
   D23        2.85778  -0.00021   0.00138   0.04083   0.04221   2.89999
   D24       -0.04112   0.00007  -0.00029  -0.00519  -0.00549  -0.04660
   D25        3.13297  -0.00006  -0.00018  -0.00329  -0.00346   3.12951
   D26        2.09207  -0.00026  -0.00090  -0.02123  -0.02174   2.07032
   D27       -1.07305  -0.00075  -0.00084  -0.03133  -0.03256  -1.10561
   D28       -1.12279  -0.00002  -0.00226   0.00594   0.00369  -1.11910
   D29        0.93794  -0.00003  -0.00291   0.00683   0.00393   0.94187
   D30        3.06552  -0.00002  -0.00219   0.00567   0.00349   3.06901
   D31        1.16250  -0.00001   0.00404  -0.00518  -0.00116   1.16135
   D32       -3.05995  -0.00002   0.00339  -0.00429  -0.00092  -3.06088
   D33       -0.93237  -0.00001   0.00411  -0.00546  -0.00137  -0.93373
   D34        3.11582   0.00014  -0.00201   0.00544   0.00339   3.11921
   D35       -1.10664   0.00013  -0.00266   0.00633   0.00363  -1.10301
   D36        1.02095   0.00014  -0.00195   0.00516   0.00318   1.02413
   D37        0.97468  -0.00005  -0.00307   0.00569   0.00267   0.97735
   D38        3.03541  -0.00006  -0.00372   0.00658   0.00290   3.03831
   D39       -1.12019  -0.00006  -0.00300   0.00541   0.00246  -1.11773
   D40       -0.20125   0.00009   0.01898  -0.03242  -0.01328  -0.21454
   D41       -2.18285  -0.00002   0.01508  -0.02375  -0.00877  -2.19162
   D42        2.09688   0.00022   0.01283  -0.01871  -0.00600   2.09088
   D43        1.80036  -0.00003  -0.01263   0.01586   0.00330   1.80367
   D44       -1.30522   0.00008  -0.01156   0.01561   0.00409  -1.30114
   D45       -2.39544  -0.00007  -0.01248   0.01531   0.00288  -2.39256
   D46        0.78216   0.00003  -0.01141   0.01506   0.00366   0.78582
   D47       -0.69597  -0.00013  -0.01129   0.01153   0.00037  -0.69560
   D48        2.48163  -0.00002  -0.01022   0.01128   0.00115   2.48278
   D49       -0.19723  -0.00011  -0.01063   0.01189   0.00121  -0.19602
   D50        2.98037   0.00000  -0.00956   0.01164   0.00200   2.98237
   D51        0.44826  -0.00015   0.01669  -0.02937  -0.01270   0.43556
   D52       -1.70142  -0.00021   0.01647  -0.02079  -0.00431  -1.70573
   D53       -1.66482  -0.00020   0.01699  -0.02848  -0.01147  -1.67629
   D54        2.46869  -0.00025   0.01677  -0.01990  -0.00308   2.46561
   D55        2.41401  -0.00009   0.01471  -0.02459  -0.00983   2.40418
   D56        0.26433  -0.00014   0.01449  -0.01600  -0.00144   0.26289
   D57        0.02796   0.00029   0.00129  -0.00092   0.00037   0.02834
   D58        3.13378   0.00017   0.00023  -0.00071  -0.00044   3.13333
   D59        1.75156  -0.00034   0.00487  -0.01322  -0.00825   1.74331
   D60        0.10310  -0.00025   0.00582  -0.00703  -0.00118   0.10192
   D61       -1.32973   0.00077   0.00419   0.00406   0.00790  -1.32183
   D62       -0.05907  -0.00003  -0.00223   0.00556   0.00335  -0.05573
   D63        3.11763   0.00008  -0.00117   0.00535   0.00417   3.12180
   D64       -0.21072   0.00032  -0.01161   0.01376   0.00211  -0.20861
   D65        2.55416  -0.00040  -0.01471  -0.03718  -0.05184   2.50231
   D66        1.90662   0.00002  -0.01197   0.01607   0.00402   1.91064
   D67       -1.61169  -0.00070  -0.01506  -0.03487  -0.04993  -1.66162
   D68       -2.40231   0.00056  -0.01108   0.02067   0.00955  -2.39276
   D69        0.36256  -0.00016  -0.01418  -0.03027  -0.04439   0.31817
         Item               Value     Threshold  Converged?
 Maximum Force            0.001809     0.000450     NO 
 RMS     Force            0.000284     0.000300     YES
 Maximum Displacement     0.182007     0.001800     NO 
 RMS     Displacement     0.025135     0.001200     NO 
 Predicted change in Energy=-1.073336D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 20:28:19 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.708380    0.599389    2.120714
      2          6           0       -3.967171    0.861633    1.301040
      3          1           0       -2.471588   -0.459790    2.182079
      4          1           0       -2.862555    0.932917    3.141702
      5          1           0       -1.846298    1.122452    1.714867
      6          6           0       -3.845776    0.494427   -0.174953
      7          8           0       -4.361722    1.165146   -1.037970
      8          8           0       -3.197668   -0.597296   -0.500824
      9          1           0       -2.813532   -1.058461    0.244752
     10          7           0       -4.420090    2.260534    1.376789
     11          1           0       -4.790083    0.254834    1.677811
     12          1           0       -4.863402    2.420529    2.270575
     13          1           0       -3.635561    2.896414    1.306628
     14          1           0       -7.266467    5.000056   -2.141420
     15          6           0       -6.492673    4.293948   -2.442265
     16          1           0       -7.357903    3.846879   -4.354161
     17          1           0       -6.292242    5.220838   -4.411061
     18          6           0       -6.423825    4.238427   -3.965606
     19          1           0       -6.555051    2.233621   -2.447228
     20          8           0       -4.754089    4.271569   -0.797290
     21          6           0       -5.213050    4.803258   -1.789277
     22          7           0       -6.807649    2.996959   -1.832368
     23          1           0       -7.792660    2.896623   -1.631822
     24          8           0       -4.616739    5.854890   -2.276601
     25          1           0       -5.612822    3.597933   -4.301893
     26          1           0       -5.026579    6.207232   -3.067572
     27         29           0       -5.776204    2.631186   -0.100881
     28         17           0       -7.428170    1.586763    0.927957
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524858   0.000000
     3  H    1.087058   2.181549   0.000000
     4  H    1.085094   2.147858   1.735904   0.000000
     5  H    1.086964   2.176553   1.764302   1.761976   0.000000
     6  C    2.564132   1.525822   2.890419   3.487005   2.822012
     7  O    3.609835   2.391393   4.072068   4.446470   3.729249
     8  O    2.922998   2.442810   2.782816   3.965079   3.113361
     9  H    2.505745   2.476568   2.056348   3.515723   2.802349
    10  N    2.498555   1.472345   3.441702   2.702480   2.834419
    11  H    2.156008   1.089654   2.477982   2.513591   3.069203
    12  H    2.825443   2.042887   3.744975   2.641068   3.331176
    13  H    2.607437   2.061634   3.658600   2.796490   2.552462
    14  H    7.635955   6.313670   8.455378   7.990459   7.699675
    15  C    6.985085   5.671973   7.755752   7.460226   6.994922
    16  H    8.607454   7.238097   9.227453   9.213430   8.639062
    17  H    8.767322   7.552266   9.504547   9.337732   8.607565
    18  C    8.005650   6.721269   8.688352   8.609464   7.932896
    19  H    6.191420   4.756993   6.734954   6.823671   6.382012
    20  O    5.117087   4.080428   6.039222   5.499105   4.968211
    21  C    6.263698   5.161268   7.140515   6.694693   6.096095
    22  N    6.178933   4.737740   6.845898   6.675733   6.380569
    23  H    6.723742   5.232325   7.356979   7.137829   7.050335
    24  O    7.113262   6.176898   8.022261   7.527349   6.782561
    25  H    7.660086   6.448904   8.268878   8.370984   7.517719
    26  H    7.983750   6.984451   8.862054   8.429501   7.670782
    27  Cu   4.298282   2.892975   5.068187   4.678441   4.584472
    28  Cl   4.967292   3.555772   5.507168   5.115957   5.656156
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.208662   0.000000
     8  O    1.310762   2.179393   0.000000
     9  H    1.911320   2.997782   0.957140   0.000000
    10  N    2.420099   2.652234   3.631383   3.857236   0.000000
    11  H    2.093288   2.896140   2.829905   2.772212   2.061636
    12  H    3.275063   3.574093   4.422962   4.517665   1.010434
    13  H    2.829985   3.003621   3.957859   4.176644   1.012300
    14  H    5.989058   4.935755   7.111754   7.888478   5.290051
    15  C    5.155882   4.037623   6.208907   7.028828   4.797452
    16  H    6.406227   5.212093   7.204614   8.115644   6.632573
    17  H    6.802115   5.617231   7.662704   8.556145   6.765173
    18  C    5.918862   4.718938   6.767351   7.669313   6.038891
    19  H    3.940583   2.817505   4.803603   5.664232   4.379713
    20  O    3.934354   3.140341   5.120175   5.767221   2.980342
    21  C    4.800157   3.811178   5.906595   6.652422   4.137415
    22  N    4.216916   3.157399   5.265325   6.059194   4.067119
    23  H    4.844678   3.888702   5.882226   6.629927   4.564053
    24  O    5.809120   4.857256   6.840896   7.576490   5.128871
    25  H    5.457640   4.258743   6.154758   7.084491   5.954719
    26  H    6.511351   5.475761   7.498982   8.286095   5.974663
    27  Cu   2.880587   2.242358   4.151133   4.744511   2.039593
    28  Cl   3.904248   3.666842   4.970783   5.362729   3.115119
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.246549   0.000000
    13  H    2.906656   1.631948   0.000000
    14  H    6.575419   5.647511   5.431190   0.000000
    15  C    6.015669   5.326827   4.916338   1.089887   0.000000
    16  H    7.475371   7.221090   6.841326   2.496879   2.145656
    17  H    7.999502   7.384279   6.719588   2.479744   2.185282
    18  C    7.098330   6.680541   6.113254   2.148903   1.525907
    19  H    4.903739   5.015404   4.801473   2.872768   2.061277
    20  O    4.718218   3.584703   2.751113   2.940990   2.393558
    21  C    5.734785   4.720387   3.963477   2.092667   1.524213
    22  N    4.889906   4.576736   4.463804   2.078082   1.467434
    23  H    5.191164   4.902644   5.090772   2.227330   2.073475
    24  O    6.857700   5.703726   4.749191   2.787485   2.446040
    25  H    6.900005   6.719021   5.988087   3.060741   2.171817
    26  H    7.616143   6.546874   5.659511   2.707790   2.490200
    27  Cu   3.127815   2.549782   2.575613   3.463557   2.959760
    28  Cl   3.048904   3.012611   4.030194   4.593234   4.422940
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.739723   0.000000
    18  C    1.084798   1.086681   0.000000
    19  H    2.623655   3.584575   2.518322   0.000000
    20  O    4.428492   4.040590   3.581529   3.181036   0.000000
    21  C    3.477597   2.865794   2.553707   2.972692   1.215474
    22  N    2.717459   3.443972   2.497853   1.012197   2.629283
    23  H    2.916013   3.921403   3.020050   1.623618   3.437998
    24  O    3.982755   2.786620   2.954869   4.110931   2.171205
    25  H    1.763523   1.762768   1.086760   2.487755   3.670620
    26  H    3.558321   2.092806   2.575840   4.302399   2.995868
    27  Cu   4.697879   5.054725   4.235415   2.503997   2.054401
    28  Cl   5.745767   6.557588   5.655705   3.545792   4.163577
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.409838   0.000000
    23  H    3.211609   1.010214   0.000000
    24  O    1.303458   3.628388   4.387887   0.000000
    25  H    2.815291   2.808440   3.517500   3.191840   0.000000
    26  H    1.907866   3.873473   4.546725   0.957992   2.945449
    27  Cu   2.808152   2.048345   2.545649   4.058372   4.313907
    28  Cl   4.757726   3.161186   2.898458   6.032433   5.889960
                   26         27         28
    26  H    0.000000
    27  Cu   4.706517   0.000000
    28  Cl   6.563584   2.208692   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 6.56D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.842797    1.152303   -0.863663
      2          6           0       -2.698748    0.323698   -0.289419
      3          1           0       -4.701448    1.183900   -0.197769
      4          1           0       -4.193341    0.699696   -1.785452
      5          1           0       -3.534505    2.172488   -1.077370
      6          6           0       -2.075839    0.902353    0.977575
      7          8           0       -0.886725    0.837502    1.184126
      8          8           0       -2.862484    1.445499    1.874391
      9          1           0       -3.785597    1.463157    1.622067
     10          7           0       -1.612433    0.097090   -1.257080
     11          1           0       -3.061059   -0.663095   -0.002511
     12          1           0       -1.900682   -0.603917   -1.925270
     13          1           0       -1.407592    0.944193   -1.772063
     14          1           0        3.504570   -0.851435   -0.307753
     15          6           0        2.925177   -0.141276    0.282019
     16          1           0        4.117614   -0.329822    2.055824
     17          1           0        4.726254    0.886640    0.971198
     18          6           0        3.812918    0.454274    1.370886
     19          1           0        1.519591   -0.517785    1.741961
     20          8           0        1.260932    0.874010   -1.106721
     21          6           0        2.413610    0.885823   -0.721271
     22          7           0        1.756295   -0.850045    0.815615
     23          1           0        1.913731   -1.844861    0.893635
     24          8           0        3.234939    1.772226   -1.209849
     25          1           0        3.287911    1.221528    1.933679
     26          1           0        4.120001    1.730044   -0.845657
     27         29           0        0.052467   -0.570790   -0.286521
     28         17           0       -0.724309   -2.621417   -0.022205
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7509033      0.3361951      0.2965360
 Leave Link  202 at Thu Jul 22 20:28:19 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.3994770501 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 20:28:19 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.69D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.20D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 20:28:19 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 20:28:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999815    0.018784    0.000467   -0.004223 Ang=   2.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05132402733    
 Leave Link  401 at Thu Jul 22 20:28:22 2021, MaxMem=  4294967296 cpu:        38.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.48972629135    
 DIIS: error= 2.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48972629135     IErMin= 1 ErrMin= 2.17D-03
 ErrMax= 2.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.32D-03 MaxDP=3.28D-01              OVMax= 9.37D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.52D-03    CP:  9.73D-01
 E= -2747.49196664884     Delta-E=       -0.002240357489 Rises=F Damp=F
 DIIS: error= 1.88D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49196664884     IErMin= 2 ErrMin= 1.88D-04
 ErrMax= 1.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03
 Coeff-Com: -0.459D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.458D-01 0.105D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.37D-04 MaxDP=3.17D-02 DE=-2.24D-03 OVMax= 3.16D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.98D-04    CP:  9.73D-01  1.05D+00
 E= -2747.49205627385     Delta-E=       -0.000089625012 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49205627385     IErMin= 3 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.97D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.288D-01 0.431D+00 0.597D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.288D-01 0.431D+00 0.598D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.49D-02 DE=-8.96D-05 OVMax= 1.75D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.38D-05    CP:  9.71D-01  1.05D+00  1.05D+00
 E= -2747.49207671735     Delta-E=       -0.000020443503 Rises=F Damp=F
 DIIS: error= 5.65D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49207671735     IErMin= 4 ErrMin= 5.65D-05
 ErrMax= 5.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 1.05D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-03-0.100D+00 0.287D+00 0.813D+00
 Coeff:     -0.358D-03-0.100D+00 0.287D+00 0.813D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=7.65D-05 MaxDP=1.27D-02 DE=-2.04D-05 OVMax= 1.00D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.53D-05    CP:  9.71D-01  1.06D+00  1.20D+00  1.33D+00
 E= -2747.49208497569     Delta-E=       -0.000008258343 Rises=F Damp=F
 DIIS: error= 4.73D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49208497569     IErMin= 5 ErrMin= 4.73D-05
 ErrMax= 4.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 2.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-02-0.595D-01 0.673D-01 0.285D+00 0.706D+00
 Coeff:      0.136D-02-0.595D-01 0.673D-01 0.285D+00 0.706D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=4.25D-03 DE=-8.26D-06 OVMax= 5.49D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.55D-05    CP:  9.71D-01  1.06D+00  1.19D+00  1.30D+00  8.71D-01
 E= -2747.49208717950     Delta-E=       -0.000002203807 Rises=F Damp=F
 DIIS: error= 4.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49208717950     IErMin= 6 ErrMin= 4.09D-05
 ErrMax= 4.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 2.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-03 0.112D-01-0.639D-01-0.151D+00 0.195D+00 0.101D+01
 Coeff:      0.481D-03 0.112D-01-0.639D-01-0.151D+00 0.195D+00 0.101D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.86D-05 MaxDP=4.25D-03 DE=-2.20D-06 OVMax= 7.83D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  9.71D-01  1.06D+00  1.16D+00  1.38D+00  1.18D+00
                    CP:  1.55D+00
 E= -2747.49208980148     Delta-E=       -0.000002621980 Rises=F Damp=F
 DIIS: error= 3.66D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49208980148     IErMin= 7 ErrMin= 3.66D-05
 ErrMax= 3.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.745D-03 0.574D-01-0.104D+00-0.346D+00-0.402D+00 0.707D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.745D-03 0.574D-01-0.104D+00-0.346D+00-0.402D+00 0.707D+00
 Coeff:      0.109D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.32D-05 MaxDP=9.66D-03 DE=-2.62D-06 OVMax= 1.23D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.45D-05    CP:  9.70D-01  1.06D+00  1.06D+00  1.48D+00  1.43D+00
                    CP:  2.80D+00  2.05D+00
 E= -2747.49209315079     Delta-E=       -0.000003349312 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49209315079     IErMin= 8 ErrMin= 2.89D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-07 BMatP= 1.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.750D-03 0.163D-01 0.737D-02-0.228D-01-0.351D+00-0.537D+00
 Coeff-Com:  0.463D+00 0.142D+01
 Coeff:     -0.750D-03 0.163D-01 0.737D-02-0.228D-01-0.351D+00-0.537D+00
 Coeff:      0.463D+00 0.142D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.87D-05 MaxDP=1.17D-02 DE=-3.35D-06 OVMax= 1.63D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.27D-05    CP:  9.69D-01  1.07D+00  9.30D-01  1.59D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00
 E= -2747.49209635360     Delta-E=       -0.000003202808 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49209635360     IErMin= 9 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 6.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.426D-01 0.970D-01 0.298D+00 0.152D+00-0.994D+00
 Coeff-Com: -0.712D+00 0.867D+00 0.133D+01
 Coeff:      0.204D-03-0.426D-01 0.970D-01 0.298D+00 0.152D+00-0.994D+00
 Coeff:     -0.712D+00 0.867D+00 0.133D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.17D-04 MaxDP=1.47D-02 DE=-3.20D-06 OVMax= 1.91D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.19D-05    CP:  9.68D-01  1.08D+00  7.43D-01  1.65D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00
 E= -2747.49209822158     Delta-E=       -0.000001867978 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49209822158     IErMin=10 ErrMin= 4.72D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-08 BMatP= 3.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-03-0.191D-01 0.307D-01 0.106D+00 0.137D+00-0.228D+00
 Coeff-Com: -0.322D+00-0.778D-01 0.484D+00 0.888D+00
 Coeff:      0.263D-03-0.191D-01 0.307D-01 0.106D+00 0.137D+00-0.228D+00
 Coeff:     -0.322D+00-0.778D-01 0.484D+00 0.888D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.82D-05 MaxDP=4.57D-03 DE=-1.87D-06 OVMax= 5.09D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.68D-01  1.08D+00  6.90D-01  1.67D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -2747.49209836869     Delta-E=       -0.000000147107 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49209836869     IErMin=11 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 5.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-04 0.228D-02-0.839D-02-0.231D-01 0.115D-01 0.982D-01
 Coeff-Com:  0.546D-01-0.180D+00-0.932D-01 0.211D+00 0.927D+00
 Coeff:      0.345D-04 0.228D-02-0.839D-02-0.231D-01 0.115D-01 0.982D-01
 Coeff:      0.546D-01-0.180D+00-0.932D-01 0.211D+00 0.927D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.50D-06 MaxDP=1.43D-03 DE=-1.47D-07 OVMax= 1.09D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  9.68D-01  1.08D+00  6.79D-01  1.68D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.32D+00
 E= -2747.49209838219     Delta-E=       -0.000000013507 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49209838219     IErMin=12 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 8.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-04 0.441D-02-0.911D-02-0.290D-01-0.179D-01 0.791D-01
 Coeff-Com:  0.881D-01-0.741D-01-0.122D+00-0.647D-01 0.435D+00 0.709D+00
 Coeff:     -0.308D-04 0.441D-02-0.911D-02-0.290D-01-0.179D-01 0.791D-01
 Coeff:      0.881D-01-0.741D-01-0.122D+00-0.647D-01 0.435D+00 0.709D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=2.97D-04 DE=-1.35D-08 OVMax= 3.83D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  9.68D-01  1.08D+00  6.77D-01  1.68D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.40D+00  1.32D+00
 E= -2747.49209838639     Delta-E=       -0.000000004192 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49209838639     IErMin=13 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 4.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-04-0.119D-03 0.150D-02 0.355D-02-0.530D-02-0.265D-01
 Coeff-Com:  0.168D-02 0.437D-01 0.178D-01-0.879D-01-0.235D+00 0.133D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.150D-04-0.119D-03 0.150D-02 0.355D-02-0.530D-02-0.265D-01
 Coeff:      0.168D-02 0.437D-01 0.178D-01-0.879D-01-0.235D+00 0.133D+00
 Coeff:      0.115D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.21D-04 DE=-4.19D-09 OVMax= 5.18D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.27D-07    CP:  9.68D-01  1.08D+00  6.78D-01  1.68D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.43D+00  1.47D+00  1.74D+00
 E= -2747.49209839072     Delta-E=       -0.000000004338 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49209839072     IErMin=14 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-04-0.330D-02 0.707D-02 0.223D-01 0.116D-01-0.629D-01
 Coeff-Com: -0.662D-01 0.668D-01 0.914D-01 0.289D-01-0.377D+00-0.519D+00
 Coeff-Com:  0.230D+00 0.157D+01
 Coeff:      0.198D-04-0.330D-02 0.707D-02 0.223D-01 0.116D-01-0.629D-01
 Coeff:     -0.662D-01 0.668D-01 0.914D-01 0.289D-01-0.377D+00-0.519D+00
 Coeff:      0.230D+00 0.157D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.41D-04 DE=-4.34D-09 OVMax= 8.55D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.53D-07    CP:  9.68D-01  1.08D+00  6.79D-01  1.68D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.44D+00  1.57D+00  2.79D+00  2.17D+00
 E= -2747.49209839601     Delta-E=       -0.000000005290 Rises=F Damp=F
 DIIS: error= 6.80D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49209839601     IErMin=15 ErrMin= 6.80D-07
 ErrMax= 6.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-10 BMatP= 1.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04-0.106D-02 0.119D-02 0.489D-02 0.709D-02 0.767D-02
 Coeff-Com: -0.325D-01-0.661D-02 0.743D-02 0.886D-01 0.676D-01-0.306D+00
 Coeff-Com: -0.942D+00 0.637D+00 0.147D+01
 Coeff:      0.207D-04-0.106D-02 0.119D-02 0.489D-02 0.709D-02 0.767D-02
 Coeff:     -0.325D-01-0.661D-02 0.743D-02 0.886D-01 0.676D-01-0.306D+00
 Coeff:     -0.942D+00 0.637D+00 0.147D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.44D-04 DE=-5.29D-09 OVMax= 1.01D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.64D-07    CP:  9.68D-01  1.08D+00  6.81D-01  1.69D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.43D+00  1.62D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2747.49209839975     Delta-E=       -0.000000003734 Rises=F Damp=F
 DIIS: error= 3.12D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49209839975     IErMin=16 ErrMin= 3.12D-07
 ErrMax= 3.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 7.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-05 0.114D-02-0.278D-02-0.833D-02-0.375D-02 0.335D-01
 Coeff-Com:  0.151D-01-0.276D-01-0.428D-01 0.182D-01 0.191D+00 0.138D+00
 Coeff-Com: -0.415D+00-0.488D+00 0.440D+00 0.115D+01
 Coeff:     -0.282D-05 0.114D-02-0.278D-02-0.833D-02-0.375D-02 0.335D-01
 Coeff:      0.151D-01-0.276D-01-0.428D-01 0.182D-01 0.191D+00 0.138D+00
 Coeff:     -0.415D+00-0.488D+00 0.440D+00 0.115D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=6.87D-05 DE=-3.73D-09 OVMax= 5.45D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  9.68D-01  1.08D+00  6.83D-01  1.69D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.43D+00  1.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -2747.49209840048     Delta-E=       -0.000000000735 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49209840048     IErMin=17 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 1.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-05 0.452D-03-0.835D-03-0.272D-02-0.258D-02 0.682D-02
 Coeff-Com:  0.735D-02-0.209D-02-0.123D-01-0.120D-01 0.301D-01 0.929D-01
 Coeff-Com:  0.876D-01-0.236D+00-0.193D+00 0.268D+00 0.969D+00
 Coeff:     -0.422D-05 0.452D-03-0.835D-03-0.272D-02-0.258D-02 0.682D-02
 Coeff:      0.735D-02-0.209D-02-0.123D-01-0.120D-01 0.301D-01 0.929D-01
 Coeff:      0.876D-01-0.236D+00-0.193D+00 0.268D+00 0.969D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.86D-07 MaxDP=1.61D-05 DE=-7.35D-10 OVMax= 1.17D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  9.68D-01  1.08D+00  6.82D-01  1.69D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.44D+00  1.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.29D+00
 E= -2747.49209840058     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 7.76D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49209840058     IErMin=18 ErrMin= 7.76D-08
 ErrMax= 7.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 3.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-06-0.195D-03 0.494D-03 0.149D-02 0.281D-03-0.530D-02
 Coeff-Com: -0.428D-02 0.747D-02 0.663D-02-0.473D-02-0.385D-01-0.183D-01
 Coeff-Com:  0.101D+00 0.854D-01-0.128D+00-0.224D+00 0.879D-01 0.113D+01
 Coeff:      0.131D-06-0.195D-03 0.494D-03 0.149D-02 0.281D-03-0.530D-02
 Coeff:     -0.428D-02 0.747D-02 0.663D-02-0.473D-02-0.385D-01-0.183D-01
 Coeff:      0.101D+00 0.854D-01-0.128D+00-0.224D+00 0.879D-01 0.113D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=2.44D-05 DE=-1.01D-10 OVMax= 3.50D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.44D-08    CP:  9.68D-01  1.08D+00  6.82D-01  1.69D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.44D+00  1.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.35D+00  1.73D+00
 E= -2747.49209840063     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 6.11D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49209840063     IErMin=19 ErrMin= 6.11D-08
 ErrMax= 6.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 1.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.896D-06-0.131D-03 0.267D-03 0.837D-03 0.594D-03-0.219D-02
 Coeff-Com: -0.255D-02 0.190D-02 0.355D-02 0.206D-02-0.139D-01-0.241D-01
 Coeff-Com: -0.310D-02 0.699D-01 0.194D-01-0.926D-01-0.210D+00 0.166D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.896D-06-0.131D-03 0.267D-03 0.837D-03 0.594D-03-0.219D-02
 Coeff:     -0.255D-02 0.190D-02 0.355D-02 0.206D-02-0.139D-01-0.241D-01
 Coeff:     -0.310D-02 0.699D-01 0.194D-01-0.926D-01-0.210D+00 0.166D+00
 Coeff:      0.108D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.87D-08 MaxDP=8.80D-06 DE=-5.00D-11 OVMax= 1.82D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  9.68D-01  1.08D+00  6.82D-01  1.69D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.44D+00  1.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.37D+00  1.90D+00  1.43D+00
 E= -2747.49209840058     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 5.04D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49209840063     IErMin=20 ErrMin= 5.04D-08
 ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 3.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-06 0.111D-03-0.256D-03-0.797D-03-0.261D-03 0.234D-02
 Coeff-Com:  0.259D-02-0.343D-02-0.321D-02 0.948D-03 0.177D-01 0.132D-01
 Coeff-Com: -0.345D-01-0.514D-01 0.391D-01 0.111D+00 0.299D-01-0.472D+00
 Coeff-Com: -0.323D+00 0.167D+01
 Coeff:     -0.351D-06 0.111D-03-0.256D-03-0.797D-03-0.261D-03 0.234D-02
 Coeff:      0.259D-02-0.343D-02-0.321D-02 0.948D-03 0.177D-01 0.132D-01
 Coeff:     -0.345D-01-0.514D-01 0.391D-01 0.111D+00 0.299D-01-0.472D+00
 Coeff:     -0.323D+00 0.167D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.92D-08 MaxDP=5.13D-06 DE= 4.91D-11 OVMax= 2.21D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49209840084     Delta-E=       -0.000000000255 Rises=F Damp=F
 DIIS: error= 3.81D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49209840084     IErMin=20 ErrMin= 3.81D-08
 ErrMax= 3.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 2.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-03-0.225D-03-0.686D-03-0.319D-03 0.168D-02 0.242D-02
 Coeff-Com: -0.235D-02-0.265D-02-0.104D-02 0.135D-01 0.179D-01-0.575D-02
 Coeff-Com: -0.565D-01-0.306D-02 0.831D-01 0.136D+00-0.208D+00-0.820D+00
 Coeff-Com:  0.389D+00 0.146D+01
 Coeff:      0.100D-03-0.225D-03-0.686D-03-0.319D-03 0.168D-02 0.242D-02
 Coeff:     -0.235D-02-0.265D-02-0.104D-02 0.135D-01 0.179D-01-0.575D-02
 Coeff:     -0.565D-01-0.306D-02 0.831D-01 0.136D+00-0.208D+00-0.820D+00
 Coeff:      0.389D+00 0.146D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.66D-05 DE=-2.55D-10 OVMax= 2.56D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.88D-08    CP:  1.00D+00
 E= -2747.49209840079     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 2.32D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49209840084     IErMin=20 ErrMin= 2.32D-08
 ErrMax= 2.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-13 BMatP= 1.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04 0.434D-04-0.702D-04-0.533D-03 0.725D-04 0.792D-03
 Coeff-Com:  0.452D-03-0.188D-02-0.396D-02 0.323D-02 0.236D-01 0.763D-03
 Coeff-Com: -0.338D-01-0.329D-01 0.597D-01 0.262D+00-0.251D+00-0.115D+01
 Coeff-Com:  0.848D+00 0.128D+01
 Coeff:      0.126D-04 0.434D-04-0.702D-04-0.533D-03 0.725D-04 0.792D-03
 Coeff:      0.452D-03-0.188D-02-0.396D-02 0.323D-02 0.236D-01 0.763D-03
 Coeff:     -0.338D-01-0.329D-01 0.597D-01 0.262D+00-0.251D+00-0.115D+01
 Coeff:      0.848D+00 0.128D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.38D-05 DE= 4.64D-11 OVMax= 2.80D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.11D-08    CP:  1.00D+00  2.14D+00
 E= -2747.49209840089     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 7.05D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49209840089     IErMin=20 ErrMin= 7.05D-09
 ErrMax= 7.05D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 7.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-06-0.206D-04 0.283D-04-0.814D-04 0.130D-03 0.191D-04
 Coeff-Com: -0.841D-05-0.100D-02-0.130D-02-0.231D-03 0.626D-02 0.636D-03
 Coeff-Com: -0.102D-01-0.203D-01 0.410D-01 0.152D+00-0.121D+00-0.301D+00
 Coeff-Com:  0.566D-01 0.120D+01
 Coeff:     -0.316D-06-0.206D-04 0.283D-04-0.814D-04 0.130D-03 0.191D-04
 Coeff:     -0.841D-05-0.100D-02-0.130D-02-0.231D-03 0.626D-02 0.636D-03
 Coeff:     -0.102D-01-0.203D-01 0.410D-01 0.152D+00-0.121D+00-0.301D+00
 Coeff:      0.566D-01 0.120D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.06D-08 MaxDP=6.13D-06 DE=-9.82D-11 OVMax= 8.87D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  2.42D+00  1.91D+00
 E= -2747.49209840086     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 3.13D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49209840089     IErMin=20 ErrMin= 3.13D-09
 ErrMax= 3.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 1.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04 0.931D-04-0.530D-04-0.106D-03-0.778D-04 0.399D-03
 Coeff-Com:  0.625D-03-0.956D-03-0.486D-02 0.856D-03 0.726D-02 0.518D-02
 Coeff-Com: -0.169D-01-0.532D-01 0.785D-01 0.249D+00-0.234D+00-0.293D+00
 Coeff-Com:  0.161D+00 0.110D+01
 Coeff:      0.108D-04 0.931D-04-0.530D-04-0.106D-03-0.778D-04 0.399D-03
 Coeff:      0.625D-03-0.956D-03-0.486D-02 0.856D-03 0.726D-02 0.518D-02
 Coeff:     -0.169D-01-0.532D-01 0.785D-01 0.249D+00-0.234D+00-0.293D+00
 Coeff:      0.161D+00 0.110D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.56D-09 MaxDP=1.06D-06 DE= 3.55D-11 OVMax= 2.59D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.06D-09    CP:  1.00D+00  2.51D+00  2.09D+00  1.07D+00
 E= -2747.49209840082     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 1.64D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49209840089     IErMin=20 ErrMin= 1.64D-09
 ErrMax= 1.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-15 BMatP= 2.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.66D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com:  0.318D-04-0.435D-04-0.160D-04 0.134D-04 0.289D-03 0.236D-03
 Coeff-Com: -0.271D-03-0.156D-02 0.258D-03 0.328D-02 0.446D-02-0.144D-01
 Coeff-Com: -0.324D-01 0.516D-01 0.583D-01-0.397D-01-0.310D+00 0.672D-01
 Coeff-Com:  0.121D+01
 Coeff:      0.318D-04-0.435D-04-0.160D-04 0.134D-04 0.289D-03 0.236D-03
 Coeff:     -0.271D-03-0.156D-02 0.258D-03 0.328D-02 0.446D-02-0.144D-01
 Coeff:     -0.324D-01 0.516D-01 0.583D-01-0.397D-01-0.310D+00 0.672D-01
 Coeff:      0.121D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.81D-09 MaxDP=1.02D-06 DE= 3.91D-11 OVMax= 9.71D-08

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.45D-09    CP:  1.00D+00  2.56D+00  2.09D+00  9.90D-01  1.01D+00
 E= -2747.49209840082     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 6.61D-10 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.49209840089     IErMin=20 ErrMin= 6.61D-10
 ErrMax= 6.61D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-15 BMatP= 7.45D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.42D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.71D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.79D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.80D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.80D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.187D-03 0.618D-03-0.473D-03-0.110D-02-0.441D-04 0.393D-02
 Coeff-Com:  0.508D-02-0.241D-01-0.395D-01 0.619D-01 0.602D-01-0.823D-01
 Coeff-Com: -0.268D+00 0.164D+00 0.112D+01
 Coeff:      0.187D-03 0.618D-03-0.473D-03-0.110D-02-0.441D-04 0.393D-02
 Coeff:      0.508D-02-0.241D-01-0.395D-01 0.619D-01 0.602D-01-0.823D-01
 Coeff:     -0.268D+00 0.164D+00 0.112D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.72D-09 MaxDP=6.98D-07 DE=-8.19D-12 OVMax= 4.78D-08

 SCF Done:  E(UBHandHLYP) =  -2747.49209840     A.U. after   26 cycles
            NFock= 26  Conv=0.47D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739249909297D+03 PE=-9.652855940013D+03 EE= 2.593714455265D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Thu Jul 22 20:31:57 2021, MaxMem=  4294967296 cpu:      3427.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14259789D+03


 **** Warning!!: The largest beta MO coefficient is  0.14201394D+03

 Leave Link  801 at Thu Jul 22 20:31:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 20:31:57 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 20:31:57 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 20:36:16 2021, MaxMem=  4294967296 cpu:      4112.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+02 2.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.30D+01 4.68D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-01 2.05D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.76D-03 6.95D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.47D-05 6.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.52D-07 4.73D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.18D-09 4.71D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-11 3.90D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-13 3.46D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-15 3.70D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.63D-15 4.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.47 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 20:54:01 2021, MaxMem=  4294967296 cpu:     17027.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 20:54:01 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 20:54:02 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 20:57:38 2021, MaxMem=  4294967296 cpu:      3454.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.06103009D+00 1.66309024D+00-2.51352798D-01
 Polarizability= 1.50149476D+02 2.41423709D+00 1.15481393D+02
                 5.27367652D+00-2.09757898D+00 1.04777745D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004588   -0.000017307    0.000000953
      2        6          -0.000010761    0.000018493    0.000011058
      3        1          -0.000003483   -0.000004641   -0.000013463
      4        1           0.000000251    0.000007520   -0.000001762
      5        1           0.000002421    0.000008033    0.000003869
      6        6           0.000017381   -0.000047963   -0.000002262
      7        8          -0.000030648    0.000012282    0.000011838
      8        8           0.000021668    0.000024691   -0.000005441
      9        1          -0.000004409   -0.000004508    0.000008302
     10        7          -0.000108858    0.000039457   -0.000145525
     11        1           0.000018401    0.000005802   -0.000005820
     12        1          -0.000014442    0.000015672   -0.000016771
     13        1          -0.000010534   -0.000001489    0.000000270
     14        1          -0.000008654   -0.000006083   -0.000000769
     15        6          -0.000020435    0.000027259   -0.000032084
     16        1          -0.000000575   -0.000000708   -0.000003351
     17        1           0.000006609    0.000004257    0.000009140
     18        6           0.000012136    0.000001720   -0.000002432
     19        1          -0.000014297    0.000042475    0.000024883
     20        8           0.000059162    0.000045332    0.000073706
     21        6          -0.000001063   -0.000002871    0.000025277
     22        7           0.000043734   -0.000091975   -0.000040149
     23        1          -0.000015224    0.000011996    0.000011989
     24        8           0.000004349   -0.000006469    0.000000569
     25        1          -0.000000771   -0.000006040    0.000000042
     26        1          -0.000002780    0.000005995   -0.000003461
     27       29           0.000060230   -0.000114752    0.000012968
     28       17          -0.000003994    0.000033821    0.000078428
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000145525 RMS     0.000033801
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 20:57:38 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000770152 RMS     0.000099502
 Search for a local minimum.
 Step number  22 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .99502D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.09D-04 DEPred=-1.07D-04 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.71D-01 DXNew= 1.2128D+00 5.1385D-01
 Trust test= 1.02D+00 RLast= 1.71D-01 DXMaxT set to 7.21D-01
 ITU=  1  0 -1  1  1  0 -1  0 -1  1  1  1  1  1  1  1  0  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00030   0.00197   0.00208   0.00239   0.00288
     Eigenvalues ---    0.00458   0.00645   0.00984   0.01241   0.01282
     Eigenvalues ---    0.01872   0.02435   0.02652   0.02886   0.03078
     Eigenvalues ---    0.03306   0.03768   0.03806   0.03966   0.04119
     Eigenvalues ---    0.04277   0.04480   0.04662   0.04775   0.04942
     Eigenvalues ---    0.05005   0.05177   0.05497   0.05704   0.06453
     Eigenvalues ---    0.06793   0.06839   0.07468   0.10804   0.11234
     Eigenvalues ---    0.12372   0.13167   0.13275   0.13958   0.15476
     Eigenvalues ---    0.15621   0.15845   0.15896   0.16650   0.16861
     Eigenvalues ---    0.18119   0.18647   0.19788   0.19982   0.20316
     Eigenvalues ---    0.23208   0.23828   0.28008   0.28354   0.29672
     Eigenvalues ---    0.32334   0.32638   0.33538   0.35311   0.35312
     Eigenvalues ---    0.35751   0.35832   0.36010   0.36100   0.36738
     Eigenvalues ---    0.36813   0.38240   0.40884   0.46400   0.47551
     Eigenvalues ---    0.50161   0.52304   0.52556   0.56707   0.57032
     Eigenvalues ---    0.85119   0.91056   2.66736
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21
 RFO step:  Lambda=-1.25700972D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.09D-04 SmlDif=  1.00D-05
 RMS Error=  0.1693892938D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06734   -0.06734
 Iteration  1 RMS(Cart)=  0.00363207 RMS(Int)=  0.00001865
 Iteration  2 RMS(Cart)=  0.00002763 RMS(Int)=  0.00000170
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000170
 ITry= 1 IFail=0 DXMaxC= 2.73D-02 DCOld= 1.00D+10 DXMaxT= 7.21D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88156   0.00000  -0.00006  -0.00002  -0.00008   2.88148
    R2        2.05424   0.00000   0.00002   0.00000   0.00003   2.05427
    R3        2.05053   0.00000   0.00000   0.00000  -0.00001   2.05052
    R4        2.05406   0.00000   0.00001   0.00001   0.00002   2.05409
    R5        2.88339  -0.00014   0.00004   0.00008   0.00012   2.88350
    R6        2.78233   0.00008  -0.00008  -0.00002  -0.00010   2.78223
    R7        2.05915  -0.00002   0.00002  -0.00002   0.00001   2.05916
    R8        2.28404  -0.00018   0.00005   0.00006   0.00011   2.28415
    R9        2.47698  -0.00001  -0.00006  -0.00011  -0.00017   2.47681
   R10        4.23744  -0.00004  -0.00066  -0.00202  -0.00267   4.23477
   R11        1.80873   0.00001   0.00001   0.00001   0.00002   1.80875
   R12        1.90944  -0.00001   0.00001   0.00002   0.00002   1.90947
   R13        1.91297  -0.00001  -0.00001   0.00000  -0.00001   1.91296
   R14        2.05959   0.00000  -0.00001  -0.00001  -0.00002   2.05957
   R15        2.88355   0.00000   0.00001   0.00002   0.00003   2.88357
   R16        3.89525   0.00000  -0.00010   0.00008  -0.00003   3.89522
   R17        2.88034   0.00002  -0.00029   0.00047   0.00019   2.88053
   R18        2.77305   0.00003   0.00009   0.00021   0.00031   2.77335
   R19        2.04997   0.00000   0.00000   0.00000   0.00001   2.04998
   R20        2.05353   0.00000  -0.00001  -0.00001  -0.00002   2.05351
   R21        2.05368   0.00000   0.00000   0.00001   0.00001   2.05369
   R22        1.91278  -0.00004  -0.00002  -0.00011  -0.00014   1.91264
   R23        3.06819  -0.00001   0.00027   0.00002   0.00029   3.06848
   R24        2.29691  -0.00001  -0.00019   0.00009  -0.00010   2.29682
   R25        3.88225   0.00002   0.00084   0.00160   0.00244   3.88469
   R26        2.46318   0.00000   0.00004   0.00009   0.00013   2.46330
   R27        1.90903   0.00002  -0.00007   0.00014   0.00007   1.90909
   R28        3.87081   0.00001  -0.00031  -0.00033  -0.00064   3.87017
   R29        1.81034   0.00001   0.00000   0.00000  -0.00001   1.81034
   R30        4.17382   0.00002  -0.00007   0.00020   0.00013   4.17395
    A1        1.95814  -0.00001  -0.00005  -0.00005  -0.00010   1.95804
    A2        1.91307   0.00000  -0.00001   0.00000  -0.00001   1.91306
    A3        1.95116   0.00000   0.00006  -0.00004   0.00002   1.95119
    A4        1.85180   0.00001  -0.00007   0.00010   0.00003   1.85183
    A5        1.89356   0.00001   0.00012   0.00005   0.00016   1.89372
    A6        1.89241   0.00000  -0.00005  -0.00005  -0.00010   1.89231
    A7        1.99645   0.00009   0.00025   0.00004   0.00029   1.99674
    A8        1.97109   0.00017   0.00018   0.00004   0.00021   1.97130
    A9        1.91962  -0.00005  -0.00011  -0.00012  -0.00023   1.91939
   A10        1.87853  -0.00024  -0.00012  -0.00008  -0.00021   1.87832
   A11        1.83438   0.00003  -0.00017  -0.00001  -0.00018   1.83421
   A12        1.85354  -0.00001  -0.00007   0.00015   0.00008   1.85362
   A13        2.12140  -0.00063  -0.00018  -0.00022  -0.00041   2.12099
   A14        2.07177   0.00031   0.00020   0.00020   0.00040   2.07217
   A15        2.08949   0.00032  -0.00002   0.00002   0.00000   2.08950
   A16        1.91101  -0.00077   0.00060   0.00058   0.00118   1.91219
   A17        1.98896  -0.00001  -0.00004   0.00000  -0.00004   1.98892
   A18        1.90807   0.00004   0.00011   0.00023   0.00034   1.90841
   A19        1.93355   0.00001   0.00011   0.00001   0.00011   1.93366
   A20        1.87744  -0.00001   0.00009   0.00005   0.00014   1.87758
   A21        1.90835   0.00000  -0.00001   0.00010   0.00009   1.90843
   A22        2.24818  -0.00001  -0.00019  -0.00039  -0.00058   2.24759
   A23        1.83517   0.00000   0.00008   0.00016   0.00024   1.83541
   A24        1.88126   0.00000   0.00002  -0.00007  -0.00006   1.88121
   A25        1.53338   0.00001  -0.00027  -0.00023  -0.00049   1.53289
   A26        1.98446  -0.00001  -0.00012  -0.00028  -0.00040   1.98406
   A27        1.97409   0.00001  -0.00013  -0.00011  -0.00024   1.97385
   A28        1.93952   0.00000   0.00041   0.00050   0.00090   1.94043
   A29        1.87285   0.00000   0.00019   0.00024   0.00042   1.87327
   A30        1.90907   0.00001   0.00001   0.00008   0.00009   1.90917
   A31        1.96254  -0.00002   0.00000  -0.00005  -0.00005   1.96250
   A32        1.94339   0.00000  -0.00001  -0.00006  -0.00007   1.94332
   A33        1.85849   0.00001   0.00000   0.00008   0.00009   1.85858
   A34        1.89548   0.00000   0.00001   0.00002   0.00003   1.89552
   A35        1.89189   0.00001  -0.00002  -0.00007  -0.00009   1.89180
   A36        1.17418   0.00000  -0.00011  -0.00002  -0.00012   1.17405
   A37        2.02425  -0.00001  -0.00001  -0.00089  -0.00090   2.02335
   A38        2.11821   0.00001  -0.00009   0.00041   0.00032   2.11853
   A39        2.08690  -0.00001  -0.00002  -0.00029  -0.00031   2.08659
   A40        2.07751  -0.00001   0.00011  -0.00011   0.00000   2.07750
   A41        1.96014  -0.00002  -0.00024  -0.00022  -0.00046   1.95968
   A42        1.98348  -0.00001   0.00009  -0.00025  -0.00017   1.98332
   A43        1.82674   0.00001   0.00036   0.00102   0.00139   1.82812
   A44        1.88120   0.00001  -0.00033  -0.00045  -0.00079   1.88041
   A45        1.99293   0.00000   0.00004   0.00006   0.00010   1.99303
   A46        1.63738  -0.00003   0.00144   0.00029   0.00173   1.63911
   A47        1.93618   0.00006   0.00225   0.00409   0.00633   1.94251
   A48        1.39123   0.00001  -0.00014   0.00030   0.00017   1.39140
   A49        2.70832  -0.00003  -0.00373  -0.00408  -0.00782   2.70050
   A50        1.67254   0.00004  -0.00086   0.00288   0.00203   1.67458
   A51        3.02861  -0.00002   0.00131   0.00059   0.00190   3.03051
   A52        1.64139   0.00001  -0.00048  -0.00047  -0.00094   1.64045
    D1       -1.13865  -0.00005  -0.00002   0.00052   0.00050  -1.13815
    D2        2.98782   0.00006  -0.00020   0.00057   0.00037   2.98819
    D3        0.92064   0.00000  -0.00015   0.00044   0.00030   0.92094
    D4        3.09201  -0.00006   0.00011   0.00043   0.00054   3.09255
    D5        0.93529   0.00006  -0.00007   0.00048   0.00041   0.93571
    D6       -1.13189   0.00000  -0.00002   0.00035   0.00034  -1.13155
    D7        0.99316  -0.00005   0.00014   0.00051   0.00066   0.99382
    D8       -1.16355   0.00006  -0.00003   0.00056   0.00053  -1.16302
    D9        3.05246   0.00000   0.00002   0.00044   0.00045   3.05291
   D10       -2.48674   0.00003  -0.00292  -0.00132  -0.00424  -2.49098
   D11        0.69003   0.00001  -0.00278  -0.00141  -0.00419   0.68584
   D12       -0.28110   0.00012  -0.00260  -0.00131  -0.00391  -0.28501
   D13        2.89567   0.00011  -0.00247  -0.00140  -0.00387   2.89181
   D14        1.68923   0.00002  -0.00281  -0.00119  -0.00400   1.68523
   D15       -1.41718   0.00000  -0.00268  -0.00127  -0.00395  -1.42113
   D16       -1.32078  -0.00001   0.00022  -0.00169  -0.00147  -1.32224
   D17        0.74527   0.00001   0.00046  -0.00148  -0.00102   0.74425
   D18        2.74191  -0.00006  -0.00013  -0.00170  -0.00184   2.74007
   D19       -1.47523  -0.00004   0.00011  -0.00150  -0.00139  -1.47662
   D20        0.78452   0.00003   0.00014  -0.00172  -0.00158   0.78295
   D21        2.85057   0.00004   0.00039  -0.00151  -0.00113   2.84944
   D22       -0.20607   0.00014   0.00298   0.00310   0.00608  -0.19999
   D23        2.89999   0.00016   0.00284   0.00319   0.00604   2.90603
   D24       -0.04660   0.00000  -0.00037   0.00037   0.00000  -0.04661
   D25        3.12951   0.00001  -0.00023   0.00029   0.00006   3.12956
   D26        2.07032  -0.00011  -0.00146  -0.00500  -0.00646   2.06386
   D27       -1.10561  -0.00005  -0.00219  -0.00120  -0.00340  -1.10900
   D28       -1.11910   0.00000   0.00025   0.00066   0.00090  -1.11819
   D29        0.94187   0.00000   0.00026   0.00078   0.00105   0.94292
   D30        3.06901   0.00000   0.00023   0.00061   0.00085   3.06986
   D31        1.16135  -0.00001  -0.00008   0.00016   0.00008   1.16142
   D32       -3.06088   0.00000  -0.00006   0.00028   0.00022  -3.06065
   D33       -0.93373  -0.00001  -0.00009   0.00012   0.00002  -0.93371
   D34        3.11921   0.00000   0.00023   0.00056   0.00079   3.12000
   D35       -1.10301   0.00001   0.00024   0.00069   0.00094  -1.10208
   D36        1.02413   0.00000   0.00021   0.00052   0.00074   1.02487
   D37        0.97735   0.00001   0.00018   0.00056   0.00074   0.97808
   D38        3.03831   0.00001   0.00020   0.00068   0.00088   3.03919
   D39       -1.11773   0.00001   0.00017   0.00051   0.00068  -1.11705
   D40       -0.21454   0.00000  -0.00089  -0.00082  -0.00171  -0.21625
   D41       -2.19162  -0.00001  -0.00059  -0.00063  -0.00123  -2.19284
   D42        2.09088   0.00000  -0.00040  -0.00031  -0.00071   2.09017
   D43        1.80367   0.00001   0.00022   0.00170   0.00193   1.80559
   D44       -1.30114   0.00000   0.00028   0.00134   0.00162  -1.29952
   D45       -2.39256   0.00001   0.00019   0.00177   0.00196  -2.39060
   D46        0.78582   0.00000   0.00025   0.00141   0.00166   0.78748
   D47       -0.69560   0.00002   0.00002   0.00162   0.00165  -0.69395
   D48        2.48278   0.00001   0.00008   0.00126   0.00134   2.48412
   D49       -0.19602   0.00001   0.00008   0.00161   0.00169  -0.19432
   D50        2.98237   0.00000   0.00013   0.00125   0.00138   2.98375
   D51        0.43556  -0.00001  -0.00086  -0.00074  -0.00160   0.43396
   D52       -1.70573   0.00000  -0.00029   0.00023  -0.00006  -1.70579
   D53       -1.67629  -0.00002  -0.00077  -0.00074  -0.00152  -1.67780
   D54        2.46561  -0.00001  -0.00021   0.00023   0.00002   2.46563
   D55        2.40418  -0.00001  -0.00066  -0.00048  -0.00114   2.40303
   D56        0.26289   0.00000  -0.00010   0.00049   0.00039   0.26328
   D57        0.02834  -0.00001   0.00003  -0.00293  -0.00291   0.02543
   D58        3.13333   0.00000  -0.00003  -0.00258  -0.00261   3.13072
   D59        1.74331   0.00003  -0.00056   0.00193   0.00137   1.74468
   D60        0.10192   0.00001  -0.00008   0.00240   0.00232   0.10424
   D61       -1.32183  -0.00012   0.00053  -0.00733  -0.00679  -1.32863
   D62       -0.05573   0.00001   0.00023   0.00056   0.00079  -0.05494
   D63        3.12180   0.00000   0.00028   0.00020   0.00048   3.12227
   D64       -0.20861  -0.00001   0.00014  -0.00140  -0.00126  -0.20987
   D65        2.50231  -0.00005  -0.00349  -0.00624  -0.00973   2.49258
   D66        1.91064   0.00000   0.00027  -0.00087  -0.00061   1.91004
   D67       -1.66162  -0.00004  -0.00336  -0.00572  -0.00908  -1.67070
   D68       -2.39276   0.00002   0.00064  -0.00059   0.00005  -2.39271
   D69        0.31817  -0.00002  -0.00299  -0.00544  -0.00843   0.30974
         Item               Value     Threshold  Converged?
 Maximum Force            0.000770     0.000450     NO 
 RMS     Force            0.000100     0.000300     YES
 Maximum Displacement     0.027267     0.001800     NO 
 RMS     Displacement     0.003637     0.001200     NO 
 Predicted change in Energy=-2.159049D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 20:57:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.708199    0.599931    2.119919
      2          6           0       -3.967395    0.860657    1.300463
      3          1           0       -2.470638   -0.459058    2.181815
      4          1           0       -2.862374    0.933942    3.140746
      5          1           0       -1.846657    1.123544    1.713606
      6          6           0       -3.846762    0.492099   -0.175320
      7          8           0       -4.367396    1.159685   -1.038034
      8          8           0       -3.194399   -0.596929   -0.501355
      9          1           0       -2.806820   -1.055640    0.243966
     10          7           0       -4.421342    2.259241    1.374873
     11          1           0       -4.789648    0.253565    1.678214
     12          1           0       -4.865809    2.419800    2.267998
     13          1           0       -3.637294    2.895713    1.304773
     14          1           0       -7.266346    4.998633   -2.141231
     15          6           0       -6.492121    4.293009   -2.442061
     16          1           0       -7.356272    3.847536   -4.354911
     17          1           0       -6.289745    5.220956   -4.410128
     18          6           0       -6.422282    4.238356   -3.965403
     19          1           0       -6.555365    2.232728   -2.449294
     20          8           0       -4.752501    4.269443   -0.797818
     21          6           0       -5.212712    4.802396   -1.788484
     22          7           0       -6.807265    2.995323   -1.833346
     23          1           0       -7.792297    2.895582   -1.632438
     24          8           0       -4.617807    5.855562   -2.274390
     25          1           0       -5.611333    3.597663   -4.301453
     26          1           0       -5.028757    6.209202   -3.064202
     27         29           0       -5.776979    2.628779   -0.101731
     28         17           0       -7.433434    1.601192    0.936945
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524815   0.000000
     3  H    1.087071   2.181447   0.000000
     4  H    1.085090   2.147809   1.735930   0.000000
     5  H    1.086976   2.176540   1.764427   1.761919   0.000000
     6  C    2.564386   1.525884   2.890416   3.487196   2.822621
     7  O    3.610945   2.391231   4.072524   4.447274   3.731884
     8  O    2.922319   2.443078   2.782489   3.964683   3.111671
     9  H    2.503965   2.476957   2.055283   3.514663   2.798321
    10  N    2.498652   1.472292   3.441737   2.702796   2.834352
    11  H    2.155806   1.089658   2.477751   2.513224   3.069089
    12  H    2.826505   2.043086   3.745944   2.642577   3.332102
    13  H    2.607354   2.061659   3.658521   2.796398   2.552275
    14  H    7.634309   6.312779   8.454226   7.988489   7.697345
    15  C    6.983448   5.671134   7.754656   7.458292   6.992525
    16  H    8.606680   7.238038   9.227403   9.212438   8.637297
    17  H    8.764865   7.550918   9.502729   9.334937   8.604065
    18  C    8.003980   6.720467   8.687318   8.607523   7.930293
    19  H    6.192287   4.758240   6.736311   6.824483   6.382159
    20  O    5.114457   4.079092   6.036873   5.496401   4.964661
    21  C    6.261702   5.160399   7.138988   6.692259   6.093350
    22  N    6.178070   4.737343   6.845480   6.674807   6.379033
    23  H    6.722964   5.231893   7.356779   7.136908   7.048884
    24  O    7.111836   6.176705   8.021379   7.525130   6.780515
    25  H    7.658238   6.447883   8.267631   8.368901   7.514984
    26  H    7.982732   6.984535   8.861736   8.427512   7.669232
    27  Cu   4.297600   2.892577   5.067664   4.677719   4.583516
    28  Cl   4.972906   3.562859   5.515766   5.118256   5.660691
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.208720   0.000000
     8  O    1.310672   2.179367   0.000000
     9  H    1.911225   2.997764   0.957151   0.000000
    10  N    2.419924   2.652179   3.630886   3.856692   0.000000
    11  H    2.093208   2.894365   2.831728   2.775373   2.061650
    12  H    3.274796   3.572975   4.423074   4.518277   1.010446
    13  H    2.830532   3.005925   3.956868   4.174708   1.012295
    14  H    5.988923   4.935430   7.111980   7.888648   5.287845
    15  C    5.155865   4.037755   6.209090   7.028814   4.795135
    16  H    6.406605   5.211487   7.205855   8.117162   6.630756
    17  H    6.801753   5.617861   7.662079   8.554941   6.762316
    18  C    5.918823   4.719138   6.767484   7.669208   6.036490
    19  H    3.941735   2.816076   4.805987   5.667328   4.379384
    20  O    3.933979   3.142706   5.118315   5.764330   2.978449
    21  C    4.800706   3.814063   5.906183   6.650997   4.135303
    22  N    4.216604   3.155162   5.266049   6.060453   4.065355
    23  H    4.844292   3.885434   5.883676   6.632347   4.562037
    24  O    5.810967   4.862360   6.841373   7.575388   5.127304
    25  H    5.457399   4.259228   6.154422   7.083739   5.952153
    26  H    6.513679   5.480910   7.500432   8.286067   5.972983
    27  Cu   2.880374   2.240943   4.151459   4.745134   2.038301
    28  Cl   3.915537   3.673697   4.986969   5.380012   3.114082
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.246379   0.000000
    13  H    2.906600   1.632037   0.000000
    14  H    6.575550   5.643958   5.428373   0.000000
    15  C    6.015994   5.323388   4.913373   1.089876   0.000000
    16  H    7.476817   7.218294   6.838771   2.496696   2.145740
    17  H    7.999573   7.380477   6.715828   2.480135   2.185253
    18  C    7.098906   6.677204   6.110124   2.148969   1.525921
    19  H    4.906237   5.014224   4.800803   2.872390   2.061263
    20  O    4.717985   3.582352   2.748037   2.942090   2.393818
    21  C    5.734879   4.717219   3.960508   2.092929   1.524311
    22  N    4.890712   4.574003   4.461662   2.078172   1.467596
    23  H    5.191972   4.899398   5.088345   2.226728   2.073343
    24  O    6.858205   5.700812   4.746843   2.786902   2.445964
    25  H    6.900331   6.715717   5.984926   3.060775   2.171781
    26  H    7.616908   6.543583   5.657148   2.706318   2.490038
    27  Cu   3.128046   2.547454   2.574444   3.463233   2.959431
    28  Cl   3.058624   3.005748   4.027624   4.587558   4.421496
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.739773   0.000000
    18  C    1.084801   1.086669   0.000000
    19  H    2.623058   3.583982   2.517705   0.000000
    20  O    4.428379   4.039466   3.580884   3.182121   0.000000
    21  C    3.477521   2.864997   2.553464   2.973647   1.215423
    22  N    2.717713   3.443991   2.497801   1.012124   2.630162
    23  H    2.916881   3.921810   3.020383   1.623770   3.438669
    24  O    3.982453   2.785585   2.954829   4.112134   2.171217
    25  H    1.763549   1.762706   1.086764   2.486913   3.669379
    26  H    3.558192   2.092425   2.576492   4.303602   2.995911
    27  Cu   4.697773   5.054166   4.234987   2.504754   2.055692
    28  Cl   5.749413   6.557583   5.657745   3.554779   4.161293
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.410420   0.000000
    23  H    3.211627   1.010248   0.000000
    24  O    1.303525   3.628942   4.387594   0.000000
    25  H    2.815190   2.807956   3.517551   3.192834   0.000000
    26  H    1.907983   3.873902   4.546117   0.957989   2.947936
    27  Cu   2.808584   2.048007   2.544750   4.059096   4.313217
    28  Cl   4.754711   3.163890   2.899302   6.028274   5.894638
                   26         27         28
    26  H    0.000000
    27  Cu   4.706963   0.000000
    28  Cl   6.559375   2.208761   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.06D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.842869    1.145207   -0.871088
      2          6           0       -2.699379    0.320870   -0.289746
      3          1           0       -4.701966    1.181882   -0.206008
      4          1           0       -4.192796    0.685639   -1.789656
      5          1           0       -3.534275    2.163680   -1.092445
      6          6           0       -2.077492    0.908369    0.973751
      7          8           0       -0.889015    0.840812    1.183423
      8          8           0       -2.863918    1.462186    1.864077
      9          1           0       -3.786429    1.481085    1.609606
     10          7           0       -1.612023    0.087082   -1.254445
     11          1           0       -3.062189   -0.663728    0.004008
     12          1           0       -1.898723   -0.619812   -1.917095
     13          1           0       -1.407130    0.930033   -1.776168
     14          1           0        3.503659   -0.851051   -0.299982
     15          6           0        2.924096   -0.136335    0.284070
     16          1           0        4.118073   -0.309348    2.058523
     17          1           0        4.724248    0.899379    0.963834
     18          6           0        3.811838    0.468888    1.367608
     19          1           0        1.520572   -0.502609    1.748573
     20          8           0        1.258470    0.868644   -1.110948
     21          6           0        2.411669    0.882534   -0.727291
     22          7           0        1.755946   -0.841544    0.824388
     23          1           0        1.914119   -1.835722    0.909192
     24          8           0        3.233170    1.764115   -1.224407
     25          1           0        3.286190    1.239896    1.924652
     26          1           0        4.118854    1.723900   -0.861517
     27         29           0        0.051693   -0.572713   -0.279054
     28         17           0       -0.716799   -2.626858   -0.017268
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7496298      0.3363478      0.2964628
 Leave Link  202 at Thu Jul 22 20:57:38 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.2976621950 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Jul 22 20:57:38 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.70D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.17D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 20:57:38 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 20:57:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31543.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002889    0.000029   -0.000452 Ang=   0.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05120045956    
 Leave Link  401 at Thu Jul 22 20:57:41 2021, MaxMem=  4294967296 cpu:        39.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49202560120    
 DIIS: error= 3.67D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49202560120     IErMin= 1 ErrMin= 3.67D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 3.65D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 RMSDP=7.59D-04 MaxDP=9.60D-02              OVMax= 1.72D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.96D-04    CP:  9.93D-01
 E= -2747.49209645334     Delta-E=       -0.000070852147 Rises=F Damp=F
 DIIS: error= 2.74D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49209645334     IErMin= 2 ErrMin= 2.74D-05
 ErrMax= 2.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 3.65D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.555D-01 0.106D+01
 Coeff:     -0.555D-01 0.106D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=5.03D-05 MaxDP=8.51D-03 DE=-7.09D-05 OVMax= 4.96D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.74D-05    CP:  9.92D-01  1.04D+00
 E= -2747.49209952820     Delta-E=       -0.000003074862 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49209952820     IErMin= 3 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-01 0.321D+00 0.705D+00
 Coeff:     -0.258D-01 0.321D+00 0.705D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.85D-05 MaxDP=5.05D-03 DE=-3.07D-06 OVMax= 1.86D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  9.92D-01  1.07D+00  1.09D+00
 E= -2747.49209989306     Delta-E=       -0.000000364855 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49209989306     IErMin= 4 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-07 BMatP= 1.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03-0.105D+00 0.419D+00 0.686D+00
 Coeff:      0.126D-03-0.105D+00 0.419D+00 0.686D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.90D-06 MaxDP=1.52D-03 DE=-3.65D-07 OVMax= 1.67D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.77D-06    CP:  9.92D-01  1.07D+00  1.17D+00  8.28D-01
 E= -2747.49210016045     Delta-E=       -0.000000267388 Rises=F Damp=F
 DIIS: error= 9.33D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49210016045     IErMin= 5 ErrMin= 9.33D-06
 ErrMax= 9.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 9.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-02-0.617D-01 0.118D+00 0.265D+00 0.677D+00
 Coeff:      0.157D-02-0.617D-01 0.118D+00 0.265D+00 0.677D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=4.39D-04 DE=-2.67D-07 OVMax= 1.05D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.51D-06    CP:  9.92D-01  1.07D+00  1.19D+00  8.73D-01  1.07D+00
 E= -2747.49210023957     Delta-E=       -0.000000079125 Rises=F Damp=F
 DIIS: error= 8.96D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49210023957     IErMin= 6 ErrMin= 8.96D-06
 ErrMax= 8.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 9.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-03 0.165D-01-0.120D+00-0.164D+00 0.282D+00 0.984D+00
 Coeff:      0.529D-03 0.165D-01-0.120D+00-0.164D+00 0.282D+00 0.984D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=7.29D-06 MaxDP=1.29D-03 DE=-7.91D-08 OVMax= 1.75D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.89D-06    CP:  9.92D-01  1.07D+00  1.16D+00  7.72D-01  1.59D+00
                    CP:  2.01D+00
 E= -2747.49210034618     Delta-E=       -0.000000106611 Rises=F Damp=F
 DIIS: error= 7.34D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49210034618     IErMin= 7 ErrMin= 7.34D-06
 ErrMax= 7.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 5.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-02 0.650D-01-0.176D+00-0.326D+00-0.417D+00 0.560D+00
 Coeff-Com:  0.129D+01
 Coeff:     -0.108D-02 0.650D-01-0.176D+00-0.326D+00-0.417D+00 0.560D+00
 Coeff:      0.129D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=2.07D-03 DE=-1.07D-07 OVMax= 2.95D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.31D-06    CP:  9.92D-01  1.08D+00  1.07D+00  7.63D-01  2.33D+00
                    CP:  3.00D+00  2.46D+00
 E= -2747.49210049237     Delta-E=       -0.000000146189 Rises=F Damp=F
 DIIS: error= 5.52D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49210049237     IErMin= 8 ErrMin= 5.52D-06
 ErrMax= 5.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 4.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-03 0.591D-02 0.486D-01 0.516D-01-0.354D+00-0.731D+00
 Coeff-Com:  0.326D+00 0.165D+01
 Coeff:     -0.832D-03 0.591D-02 0.486D-01 0.516D-01-0.354D+00-0.731D+00
 Coeff:      0.326D+00 0.165D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=3.19D-03 DE=-1.46D-07 OVMax= 4.07D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.27D-06    CP:  9.91D-01  1.08D+00  9.35D-01  6.58D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49210062267     Delta-E=       -0.000000130302 Rises=F Damp=F
 DIIS: error= 2.63D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49210062267     IErMin= 9 ErrMin= 2.63D-06
 ErrMax= 2.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-09 BMatP= 2.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-03-0.407D-01 0.137D+00 0.242D+00 0.884D-01-0.738D+00
 Coeff-Com: -0.707D+00 0.863D+00 0.115D+01
 Coeff:      0.280D-03-0.407D-01 0.137D+00 0.242D+00 0.884D-01-0.738D+00
 Coeff:     -0.707D+00 0.863D+00 0.115D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.92D-05 MaxDP=2.37D-03 DE=-1.30D-07 OVMax= 3.22D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.58D-06    CP:  9.91D-01  1.09D+00  8.20D-01  5.69D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2747.49210066721     Delta-E=       -0.000000044540 Rises=F Damp=F
 DIIS: error= 5.82D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49210066721     IErMin=10 ErrMin= 5.82D-07
 ErrMax= 5.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 8.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-03-0.135D-01 0.305D-01 0.626D-01 0.794D-01-0.773D-01
 Coeff-Com: -0.282D+00-0.189D-01 0.341D+00 0.878D+00
 Coeff:      0.242D-03-0.135D-01 0.305D-01 0.626D-01 0.794D-01-0.773D-01
 Coeff:     -0.282D+00-0.189D-01 0.341D+00 0.878D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.94D-06 MaxDP=6.06D-04 DE=-4.45D-08 OVMax= 6.58D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.01D-07    CP:  9.91D-01  1.09D+00  7.95D-01  5.59D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.25D+00
 E= -2747.49210066979     Delta-E=       -0.000000002571 Rises=F Damp=F
 DIIS: error= 3.25D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49210066979     IErMin=11 ErrMin= 3.25D-07
 ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-04 0.337D-02-0.157D-01-0.243D-01 0.442D-02 0.113D+00
 Coeff-Com:  0.384D-01-0.151D+00-0.115D+00 0.241D+00 0.905D+00
 Coeff:      0.209D-04 0.337D-02-0.157D-01-0.243D-01 0.442D-02 0.113D+00
 Coeff:      0.384D-01-0.151D+00-0.115D+00 0.241D+00 0.905D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=2.24D-04 DE=-2.57D-09 OVMax= 1.54D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  9.91D-01  1.09D+00  7.88D-01  5.64D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.32D+00
                    CP:  1.57D+00
 E= -2747.49210067021     Delta-E=       -0.000000000427 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49210067021     IErMin=12 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 2.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-04 0.423D-02-0.128D-01-0.226D-01-0.148D-01 0.650D-01
 Coeff-Com:  0.710D-01-0.571D-01-0.121D+00-0.827D-01 0.387D+00 0.784D+00
 Coeff:     -0.417D-04 0.423D-02-0.128D-01-0.226D-01-0.148D-01 0.650D-01
 Coeff:      0.710D-01-0.571D-01-0.121D+00-0.827D-01 0.387D+00 0.784D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.98D-07 MaxDP=5.52D-05 DE=-4.27D-10 OVMax= 7.93D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.50D-08    CP:  9.91D-01  1.09D+00  7.87D-01  5.64D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.34D+00
                    CP:  1.76D+00  1.22D+00
 E= -2747.49210067039     Delta-E=       -0.000000000182 Rises=F Damp=F
 DIIS: error= 2.43D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49210067039     IErMin=13 ErrMin= 2.43D-07
 ErrMax= 2.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-11 BMatP= 1.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04-0.679D-03 0.466D-02 0.692D-02-0.596D-02-0.390D-01
 Coeff-Com: -0.493D-02 0.630D-01 0.255D-01-0.134D+00-0.341D+00 0.169D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.184D-04-0.679D-03 0.466D-02 0.692D-02-0.596D-02-0.390D-01
 Coeff:     -0.493D-02 0.630D-01 0.255D-01-0.134D+00-0.341D+00 0.169D+00
 Coeff:      0.126D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=3.17D-05 DE=-1.82D-10 OVMax= 1.24D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.17D-08    CP:  9.91D-01  1.09D+00  7.86D-01  5.66D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.36D+00
                    CP:  1.85D+00  1.32D+00  2.03D+00
 E= -2747.49210067064     Delta-E=       -0.000000000250 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49210067064     IErMin=14 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-11 BMatP= 8.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-04-0.401D-02 0.129D-01 0.220D-01 0.129D-01-0.732D-01
 Coeff-Com: -0.612D-01 0.695D-01 0.115D+00 0.327D-01-0.458D+00-0.689D+00
 Coeff-Com:  0.377D+00 0.164D+01
 Coeff:      0.323D-04-0.401D-02 0.129D-01 0.220D-01 0.129D-01-0.732D-01
 Coeff:     -0.612D-01 0.695D-01 0.115D+00 0.327D-01-0.458D+00-0.689D+00
 Coeff:      0.377D+00 0.164D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=3.44D-05 DE=-2.50D-10 OVMax= 2.07D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.47D-08    CP:  9.91D-01  1.09D+00  7.87D-01  5.69D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.37D+00
                    CP:  1.82D+00  1.42D+00  3.00D+00  2.37D+00
 E= -2747.49210067089     Delta-E=       -0.000000000244 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49210067089     IErMin=15 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 5.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-04-0.142D-02 0.286D-02 0.513D-02 0.128D-01-0.102D-01
 Coeff-Com: -0.199D-01-0.175D-01 0.349D-01 0.113D+00 0.350D-01-0.456D+00
 Coeff-Com: -0.736D+00 0.793D+00 0.124D+01
 Coeff:      0.287D-04-0.142D-02 0.286D-02 0.513D-02 0.128D-01-0.102D-01
 Coeff:     -0.199D-01-0.175D-01 0.349D-01 0.113D+00 0.350D-01-0.456D+00
 Coeff:     -0.736D+00 0.793D+00 0.124D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=3.15D-05 DE=-2.44D-10 OVMax= 1.88D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.28D-08    CP:  9.91D-01  1.10D+00  7.87D-01  5.72D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.38D+00
                    CP:  1.73D+00  1.46D+00  3.00D+00  3.00D+00  2.35D+00
 E= -2747.49210067102     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 4.48D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49210067102     IErMin=16 ErrMin= 4.48D-08
 ErrMax= 4.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 2.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-05 0.109D-02-0.402D-02-0.709D-02 0.813D-03 0.232D-01
 Coeff-Com:  0.202D-01-0.370D-01-0.332D-01 0.301D-01 0.202D+00 0.107D+00
 Coeff-Com: -0.437D+00-0.349D+00 0.449D+00 0.103D+01
 Coeff:     -0.247D-05 0.109D-02-0.402D-02-0.709D-02 0.813D-03 0.232D-01
 Coeff:      0.202D-01-0.370D-01-0.332D-01 0.301D-01 0.202D+00 0.107D+00
 Coeff:     -0.437D+00-0.349D+00 0.449D+00 0.103D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.62D-08 MaxDP=1.07D-05 DE=-1.30D-10 OVMax= 8.35D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.87D-08    CP:  9.91D-01  1.10D+00  7.88D-01  5.73D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.38D+00
                    CP:  1.69D+00  1.46D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.61D+00
 E= -2747.49210067102     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49210067102     IErMin=17 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-13 BMatP= 6.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-05 0.348D-03-0.923D-03-0.182D-02-0.129D-02 0.327D-02
 Coeff-Com:  0.712D-02-0.321D-02-0.919D-02-0.113D-01 0.248D-01 0.777D-01
 Coeff-Com:  0.311D-01-0.156D+00-0.990D-01 0.156D+00 0.983D+00
 Coeff:     -0.399D-05 0.348D-03-0.923D-03-0.182D-02-0.129D-02 0.327D-02
 Coeff:      0.712D-02-0.321D-02-0.919D-02-0.113D-01 0.248D-01 0.777D-01
 Coeff:      0.311D-01-0.156D+00-0.990D-01 0.156D+00 0.983D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=2.82D-06 DE=-3.64D-12 OVMax= 1.26D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  9.91D-01  1.10D+00  7.87D-01  5.72D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.38D+00
                    CP:  1.68D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.25D+00
 E= -2747.49210067101     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.49210067102     IErMin=18 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 8.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.872D-06-0.285D-03 0.104D-02 0.172D-02 0.333D-03-0.670D-02
 Coeff-Com: -0.422D-02 0.841D-02 0.865D-02-0.698D-02-0.499D-01-0.283D-01
 Coeff-Com:  0.104D+00 0.892D-01-0.103D+00-0.248D+00-0.647D-01 0.130D+01
 Coeff:      0.872D-06-0.285D-03 0.104D-02 0.172D-02 0.333D-03-0.670D-02
 Coeff:     -0.422D-02 0.841D-02 0.865D-02-0.698D-02-0.499D-01-0.283D-01
 Coeff:      0.104D+00 0.892D-01-0.103D+00-0.248D+00-0.647D-01 0.130D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=3.46D-06 DE= 8.19D-12 OVMax= 6.47D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.88D-09    CP:  9.91D-01  1.10D+00  7.87D-01  5.72D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.38D+00
                    CP:  1.69D+00  1.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.39D+00  1.67D+00
 E= -2747.49210067100     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.49210067102     IErMin=19 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 3.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-05-0.159D-03 0.481D-03 0.880D-03 0.488D-03-0.229D-02
 Coeff-Com: -0.296D-02 0.255D-02 0.440D-02 0.214D-02-0.175D-01-0.276D-01
 Coeff-Com:  0.112D-01 0.626D-01 0.809D-02-0.908D-01-0.304D+00 0.236D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.135D-05-0.159D-03 0.481D-03 0.880D-03 0.488D-03-0.229D-02
 Coeff:     -0.296D-02 0.255D-02 0.440D-02 0.214D-02-0.175D-01-0.276D-01
 Coeff:      0.112D-01 0.626D-01 0.809D-02-0.908D-01-0.304D+00 0.236D+00
 Coeff:      0.112D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.04D-09 MaxDP=1.14D-06 DE= 1.46D-11 OVMax= 4.24D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.98D-09    CP:  9.91D-01  1.10D+00  7.87D-01  5.72D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.38D+00
                    CP:  1.70D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.43D+00  1.89D+00  1.44D+00
 E= -2747.49210067108     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49210067108     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 1.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.736D-06 0.227D-03-0.836D-03-0.134D-02-0.397D-03 0.554D-02
 Coeff-Com:  0.302D-02-0.637D-02-0.690D-02 0.556D-02 0.389D-01 0.223D-01
 Coeff-Com: -0.806D-01-0.705D-01 0.793D-01 0.195D+00 0.642D-01-0.102D+01
 Coeff-Com: -0.775D-01 0.185D+01
 Coeff:     -0.736D-06 0.227D-03-0.836D-03-0.134D-02-0.397D-03 0.554D-02
 Coeff:      0.302D-02-0.637D-02-0.690D-02 0.556D-02 0.389D-01 0.223D-01
 Coeff:     -0.806D-01-0.705D-01 0.793D-01 0.195D+00 0.642D-01-0.102D+01
 Coeff:     -0.775D-01 0.185D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=1.25D-06 DE=-8.00D-11 OVMax= 6.95D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49210067110     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 7.18D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49210067110     IErMin=20 ErrMin= 7.18D-09
 ErrMax= 7.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-14 BMatP= 1.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03-0.511D-03-0.833D-03-0.479D-03 0.309D-02 0.219D-02
 Coeff-Com: -0.302D-02-0.450D-02 0.410D-03 0.208D-01 0.215D-01-0.273D-01
 Coeff-Com: -0.549D-01 0.156D-01 0.103D+00 0.198D+00-0.395D+00-0.757D+00
 Coeff-Com:  0.469D+00 0.141D+01
 Coeff:      0.146D-03-0.511D-03-0.833D-03-0.479D-03 0.309D-02 0.219D-02
 Coeff:     -0.302D-02-0.450D-02 0.410D-03 0.208D-01 0.215D-01-0.273D-01
 Coeff:     -0.549D-01 0.156D-01 0.103D+00 0.198D+00-0.395D+00-0.757D+00
 Coeff:      0.469D+00 0.141D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.76D-06 DE=-1.64D-11 OVMax= 6.47D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00
 E= -2747.49210067108     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 3.34D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49210067110     IErMin=20 ErrMin= 3.34D-09
 ErrMax= 3.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 5.54D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.88D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com:  0.125D-04-0.162D-03-0.163D-03 0.483D-04 0.716D-03-0.162D-04
 Coeff-Com: -0.203D-02-0.376D-02 0.311D-02 0.172D-01-0.574D-03-0.234D-01
 Coeff-Com: -0.295D-01 0.621D-01 0.278D+00-0.307D+00-0.659D+00 0.558D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.125D-04-0.162D-03-0.163D-03 0.483D-04 0.716D-03-0.162D-04
 Coeff:     -0.203D-02-0.376D-02 0.311D-02 0.172D-01-0.574D-03-0.234D-01
 Coeff:     -0.295D-01 0.621D-01 0.278D+00-0.307D+00-0.659D+00 0.558D+00
 Coeff:      0.111D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.54D-06 DE= 1.09D-11 OVMax= 4.18D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  1.80D+00
 E= -2747.49210067109     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 8.89D-10 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49210067110     IErMin=20 ErrMin= 8.89D-10
 ErrMax= 8.89D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-15 BMatP= 2.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.63D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.63D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.93D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.01D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.02D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.516D-04-0.553D-04-0.729D-03-0.822D-03 0.123D-02 0.322D-02
 Coeff-Com: -0.108D-02-0.906D-02-0.171D-01 0.772D-01 0.757D-01-0.154D+00
 Coeff-Com: -0.171D+00 0.166D+00 0.103D+01
 Coeff:      0.516D-04-0.553D-04-0.729D-03-0.822D-03 0.123D-02 0.322D-02
 Coeff:     -0.108D-02-0.906D-02-0.171D-01 0.772D-01 0.757D-01-0.154D+00
 Coeff:     -0.171D+00 0.166D+00 0.103D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.94D-09 MaxDP=9.51D-07 DE=-7.28D-12 OVMax= 9.75D-08

 SCF Done:  E(UBHandHLYP) =  -2747.49210067     A.U. after   23 cycles
            NFock= 23  Conv=0.69D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739250622818D+03 PE=-9.652649547015D+03 EE= 2.593609161331D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Thu Jul 22 21:00:48 2021, MaxMem=  4294967296 cpu:      2991.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14059692D+03


 **** Warning!!: The largest beta MO coefficient is  0.14007073D+03

 Leave Link  801 at Thu Jul 22 21:00:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 21:00:49 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 21:00:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 21:05:09 2021, MaxMem=  4294967296 cpu:      4123.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+02 2.87D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.29D+01 4.64D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-01 2.07D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.78D-03 6.96D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.48D-05 6.47D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.51D-07 4.75D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.17D-09 4.71D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-13 3.46D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-15 3.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 21:22:52 2021, MaxMem=  4294967296 cpu:     16984.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Jul 22 21:22:52 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 21:22:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 21:26:29 2021, MaxMem=  4294967296 cpu:      3463.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.05100740D+00 1.67341224D+00-2.49206337D-01
 Polarizability= 1.50108303D+02 2.39426774D+00 1.15541080D+02
                 5.27828566D+00-2.05837083D+00 1.04793647D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000596   -0.000000790    0.000000360
      2        6          -0.000001135    0.000001580    0.000000569
      3        1          -0.000000335   -0.000000164   -0.000000795
      4        1          -0.000000335    0.000000753   -0.000000072
      5        1           0.000000152    0.000000795    0.000000621
      6        6           0.000002232   -0.000003317    0.000001008
      7        8          -0.000002118    0.000001902    0.000000136
      8        8           0.000000750    0.000001484   -0.000000332
      9        1          -0.000000317   -0.000000522    0.000000808
     10        7          -0.000009117    0.000001804   -0.000011843
     11        1           0.000001792    0.000000123   -0.000000284
     12        1          -0.000001387    0.000001420   -0.000001438
     13        1          -0.000000940    0.000000159   -0.000000073
     14        1          -0.000000008   -0.000000279   -0.000000361
     15        6           0.000000296    0.000000911   -0.000000326
     16        1           0.000000141   -0.000000091   -0.000000887
     17        1          -0.000000414   -0.000000744    0.000000001
     18        6           0.000000161   -0.000000775    0.000001131
     19        1           0.000000281    0.000000005    0.000000023
     20        8           0.000002533    0.000002754    0.000002404
     21        6           0.000000362   -0.000000046    0.000001732
     22        7           0.000001266   -0.000001957   -0.000000618
     23        1          -0.000000627    0.000000883   -0.000000945
     24        8          -0.000000113    0.000000106   -0.000000625
     25        1           0.000000184   -0.000000266   -0.000000064
     26        1           0.000000503    0.000000501    0.000000013
     27       29           0.000007576   -0.000008235    0.000007196
     28       17          -0.000001978    0.000002006    0.000002662
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011843 RMS     0.000002445
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul 22 21:26:29 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000059791 RMS     0.000007848
 Search for a local minimum.
 Step number  23 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .78484D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.27D-06 DEPred=-2.16D-06 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 2.71D-02 DXNew= 1.2128D+00 8.1202D-02
 Trust test= 1.05D+00 RLast= 2.71D-02 DXMaxT set to 7.21D-01
 ITU=  1  1  0 -1  1  1  0 -1  0 -1  1  1  1  1  1  1  1  0  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00029   0.00193   0.00207   0.00237   0.00288
     Eigenvalues ---    0.00451   0.00648   0.00990   0.01243   0.01280
     Eigenvalues ---    0.01846   0.02440   0.02654   0.02872   0.03092
     Eigenvalues ---    0.03307   0.03770   0.03806   0.03967   0.04126
     Eigenvalues ---    0.04279   0.04483   0.04661   0.04776   0.04938
     Eigenvalues ---    0.05006   0.05173   0.05496   0.05700   0.06452
     Eigenvalues ---    0.06794   0.06838   0.07446   0.10811   0.11233
     Eigenvalues ---    0.12353   0.13168   0.13275   0.13953   0.15475
     Eigenvalues ---    0.15616   0.15845   0.15900   0.16650   0.16863
     Eigenvalues ---    0.18115   0.18647   0.19791   0.19992   0.20314
     Eigenvalues ---    0.23213   0.23818   0.28001   0.28363   0.29676
     Eigenvalues ---    0.32332   0.32644   0.33551   0.35313   0.35314
     Eigenvalues ---    0.35749   0.35835   0.36009   0.36099   0.36739
     Eigenvalues ---    0.36812   0.38238   0.40912   0.46405   0.47544
     Eigenvalues ---    0.50212   0.52289   0.52545   0.56706   0.57029
     Eigenvalues ---    0.85139   0.91038   2.68787
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21
 RFO step:  Lambda=-6.52379634D-09.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.09D-04 SmlDif=  1.00D-05
 RMS Error=  0.1001930685D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.05576   -0.05556   -0.00021
 Iteration  1 RMS(Cart)=  0.00024766 RMS(Int)=  0.00000031
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000031
 ITry= 1 IFail=0 DXMaxC= 1.58D-03 DCOld= 1.00D+10 DXMaxT= 7.21D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88148   0.00000   0.00000   0.00000   0.00000   2.88148
    R2        2.05427   0.00000   0.00000   0.00000   0.00000   2.05427
    R3        2.05052   0.00000   0.00000   0.00000   0.00000   2.05052
    R4        2.05409   0.00000   0.00000   0.00000   0.00000   2.05409
    R5        2.88350  -0.00001   0.00001   0.00000   0.00000   2.88351
    R6        2.78223   0.00001  -0.00001   0.00000  -0.00001   2.78222
    R7        2.05916   0.00000   0.00000   0.00000   0.00000   2.05915
    R8        2.28415  -0.00001   0.00001   0.00000   0.00001   2.28416
    R9        2.47681   0.00000  -0.00001   0.00000  -0.00001   2.47680
   R10        4.23477   0.00000  -0.00015   0.00000  -0.00016   4.23461
   R11        1.80875   0.00000   0.00000   0.00000   0.00000   1.80875
   R12        1.90947   0.00000   0.00000   0.00000   0.00000   1.90947
   R13        1.91296   0.00000   0.00000   0.00000   0.00000   1.91296
   R14        2.05957   0.00000   0.00000   0.00000   0.00000   2.05957
   R15        2.88357   0.00000   0.00000  -0.00001   0.00000   2.88357
   R16        3.89522   0.00000   0.00000  -0.00001  -0.00001   3.89522
   R17        2.88053   0.00000   0.00001   0.00000   0.00001   2.88054
   R18        2.77335   0.00000   0.00002  -0.00001   0.00001   2.77336
   R19        2.04998   0.00000   0.00000   0.00000   0.00000   2.04998
   R20        2.05351   0.00000   0.00000   0.00000   0.00000   2.05351
   R21        2.05369   0.00000   0.00000   0.00000   0.00000   2.05369
   R22        1.91264   0.00000  -0.00001   0.00001   0.00000   1.91264
   R23        3.06848   0.00000   0.00002   0.00000   0.00002   3.06850
   R24        2.29682   0.00000  -0.00001   0.00000  -0.00001   2.29681
   R25        3.88469   0.00000   0.00014   0.00007   0.00021   3.88490
   R26        2.46330   0.00000   0.00001   0.00000   0.00001   2.46331
   R27        1.90909   0.00000   0.00000   0.00000   0.00000   1.90910
   R28        3.87017   0.00000  -0.00004  -0.00001  -0.00005   3.87012
   R29        1.81034   0.00000   0.00000   0.00000   0.00000   1.81034
   R30        4.17395   0.00000   0.00001   0.00000   0.00001   4.17396
    A1        1.95804   0.00000  -0.00001   0.00000   0.00000   1.95804
    A2        1.91306   0.00000   0.00000   0.00000   0.00000   1.91305
    A3        1.95119   0.00000   0.00000  -0.00001   0.00000   1.95118
    A4        1.85183   0.00000   0.00000   0.00001   0.00001   1.85184
    A5        1.89372   0.00000   0.00001  -0.00001   0.00000   1.89373
    A6        1.89231   0.00000  -0.00001   0.00000   0.00000   1.89230
    A7        1.99674   0.00001   0.00002  -0.00001   0.00000   1.99674
    A8        1.97130   0.00001   0.00001  -0.00001   0.00000   1.97130
    A9        1.91939   0.00000  -0.00001   0.00000  -0.00002   1.91938
   A10        1.87832  -0.00002  -0.00001   0.00001   0.00000   1.87832
   A11        1.83421   0.00000  -0.00001   0.00001   0.00000   1.83421
   A12        1.85362   0.00000   0.00000   0.00001   0.00002   1.85363
   A13        2.12099  -0.00005  -0.00002   0.00000  -0.00002   2.12097
   A14        2.07217   0.00002   0.00002   0.00000   0.00002   2.07219
   A15        2.08950   0.00003   0.00000   0.00000   0.00000   2.08950
   A16        1.91219  -0.00006   0.00007  -0.00001   0.00005   1.91224
   A17        1.98892   0.00000   0.00000   0.00001   0.00000   1.98892
   A18        1.90841   0.00000   0.00002   0.00001   0.00003   1.90844
   A19        1.93366   0.00000   0.00001  -0.00001   0.00000   1.93366
   A20        1.87758   0.00000   0.00001   0.00000   0.00001   1.87758
   A21        1.90843   0.00000   0.00000   0.00000   0.00000   1.90843
   A22        2.24759   0.00000  -0.00003   0.00007   0.00004   2.24763
   A23        1.83541   0.00000   0.00001  -0.00002   0.00000   1.83541
   A24        1.88121   0.00000   0.00000  -0.00001  -0.00002   1.88119
   A25        1.53289   0.00000  -0.00003   0.00004   0.00001   1.53290
   A26        1.98406   0.00000  -0.00002   0.00004   0.00001   1.98407
   A27        1.97385   0.00000  -0.00001   0.00000  -0.00001   1.97384
   A28        1.94043   0.00000   0.00005  -0.00010  -0.00005   1.94038
   A29        1.87327   0.00000   0.00002  -0.00001   0.00002   1.87329
   A30        1.90917   0.00000   0.00001   0.00000   0.00001   1.90917
   A31        1.96250   0.00000   0.00000   0.00000   0.00000   1.96250
   A32        1.94332   0.00000   0.00000   0.00001   0.00000   1.94332
   A33        1.85858   0.00000   0.00000  -0.00001  -0.00001   1.85857
   A34        1.89552   0.00000   0.00000  -0.00001   0.00000   1.89551
   A35        1.89180   0.00000   0.00000   0.00001   0.00000   1.89180
   A36        1.17405   0.00000  -0.00001  -0.00001  -0.00001   1.17404
   A37        2.02335   0.00000  -0.00005  -0.00001  -0.00006   2.02329
   A38        2.11853   0.00000   0.00002  -0.00001   0.00000   2.11853
   A39        2.08659   0.00000  -0.00002   0.00001  -0.00001   2.08658
   A40        2.07750   0.00000   0.00000   0.00001   0.00001   2.07751
   A41        1.95968   0.00000  -0.00003  -0.00001  -0.00004   1.95965
   A42        1.98332   0.00000  -0.00001   0.00000  -0.00001   1.98331
   A43        1.82812   0.00000   0.00008  -0.00002   0.00006   1.82818
   A44        1.88041   0.00000  -0.00004   0.00004   0.00000   1.88041
   A45        1.99303   0.00000   0.00001   0.00000   0.00001   1.99304
   A46        1.63911   0.00000   0.00010  -0.00006   0.00004   1.63915
   A47        1.94251   0.00001   0.00036   0.00006   0.00042   1.94293
   A48        1.39140   0.00000   0.00001  -0.00002  -0.00001   1.39139
   A49        2.70050   0.00000  -0.00045   0.00000  -0.00045   2.70005
   A50        1.67458   0.00000   0.00011  -0.00001   0.00010   1.67468
   A51        3.03051   0.00000   0.00011  -0.00008   0.00003   3.03054
   A52        1.64045   0.00000  -0.00005  -0.00003  -0.00008   1.64037
    D1       -1.13815   0.00000   0.00003   0.00003   0.00006  -1.13809
    D2        2.98819   0.00001   0.00002   0.00004   0.00006   2.98825
    D3        0.92094   0.00000   0.00002   0.00003   0.00005   0.92099
    D4        3.09255   0.00000   0.00003   0.00002   0.00005   3.09260
    D5        0.93571   0.00000   0.00002   0.00003   0.00005   0.93576
    D6       -1.13155   0.00000   0.00002   0.00002   0.00004  -1.13151
    D7        0.99382   0.00000   0.00004   0.00002   0.00006   0.99388
    D8       -1.16302   0.00001   0.00003   0.00003   0.00006  -1.16296
    D9        3.05291   0.00000   0.00003   0.00002   0.00005   3.05296
   D10       -2.49098   0.00000  -0.00025   0.00017  -0.00007  -2.49105
   D11        0.68584   0.00000  -0.00024   0.00017  -0.00007   0.68577
   D12       -0.28501   0.00001  -0.00023   0.00015  -0.00007  -0.28508
   D13        2.89181   0.00001  -0.00022   0.00015  -0.00007   2.89174
   D14        1.68523   0.00000  -0.00023   0.00018  -0.00005   1.68518
   D15       -1.42113   0.00000  -0.00023   0.00017  -0.00005  -1.42119
   D16       -1.32224   0.00000  -0.00008  -0.00010  -0.00018  -1.32243
   D17        0.74425   0.00000  -0.00006  -0.00011  -0.00016   0.74409
   D18        2.74007   0.00000  -0.00010  -0.00008  -0.00018   2.73989
   D19       -1.47662   0.00000  -0.00008  -0.00009  -0.00016  -1.47678
   D20        0.78295   0.00000  -0.00009  -0.00010  -0.00019   0.78276
   D21        2.84944   0.00000  -0.00006  -0.00011  -0.00017   2.84927
   D22       -0.19999   0.00001   0.00035  -0.00010   0.00025  -0.19974
   D23        2.90603   0.00001   0.00035  -0.00009   0.00025   2.90628
   D24       -0.04661   0.00000   0.00000   0.00003   0.00003  -0.04658
   D25        3.12956   0.00000   0.00000   0.00003   0.00003   3.12959
   D26        2.06386  -0.00001  -0.00037   0.00003  -0.00034   2.06352
   D27       -1.10900  -0.00001  -0.00020  -0.00002  -0.00021  -1.10922
   D28       -1.11819   0.00000   0.00005  -0.00007  -0.00002  -1.11821
   D29        0.94292   0.00000   0.00006  -0.00009  -0.00003   0.94288
   D30        3.06986   0.00000   0.00005  -0.00007  -0.00002   3.06984
   D31        1.16142   0.00000   0.00000   0.00002   0.00002   1.16145
   D32       -3.06065   0.00000   0.00001   0.00000   0.00002  -3.06064
   D33       -0.93371   0.00000   0.00000   0.00002   0.00002  -0.93369
   D34        3.12000   0.00000   0.00004  -0.00007  -0.00003   3.11998
   D35       -1.10208   0.00000   0.00005  -0.00009  -0.00003  -1.10211
   D36        1.02487   0.00000   0.00004  -0.00007  -0.00003   1.02484
   D37        0.97808   0.00000   0.00004  -0.00009  -0.00005   0.97803
   D38        3.03919   0.00000   0.00005  -0.00011  -0.00006   3.03913
   D39       -1.11705   0.00000   0.00004  -0.00009  -0.00005  -1.11710
   D40       -0.21625   0.00000  -0.00010   0.00030   0.00020  -0.21605
   D41       -2.19284   0.00000  -0.00007   0.00024   0.00017  -2.19267
   D42        2.09017   0.00000  -0.00004   0.00020   0.00016   2.09033
   D43        1.80559   0.00000   0.00011  -0.00019  -0.00008   1.80551
   D44       -1.29952   0.00000   0.00009  -0.00017  -0.00008  -1.29960
   D45       -2.39060   0.00000   0.00011  -0.00019  -0.00008  -2.39068
   D46        0.78748   0.00000   0.00009  -0.00017  -0.00008   0.78740
   D47       -0.69395   0.00000   0.00009  -0.00018  -0.00008  -0.69404
   D48        2.48412   0.00000   0.00008  -0.00016  -0.00008   2.48404
   D49       -0.19432   0.00000   0.00009  -0.00017  -0.00007  -0.19440
   D50        2.98375   0.00000   0.00008  -0.00015  -0.00007   2.98368
   D51        0.43396   0.00000  -0.00009   0.00026   0.00017   0.43413
   D52       -1.70579   0.00000   0.00000   0.00022   0.00021  -1.70558
   D53       -1.67780   0.00000  -0.00009   0.00027   0.00018  -1.67762
   D54        2.46563   0.00000   0.00000   0.00023   0.00023   2.46586
   D55        2.40303   0.00000  -0.00007   0.00023   0.00016   2.40320
   D56        0.26328   0.00000   0.00002   0.00019   0.00021   0.26349
   D57        0.02543   0.00000  -0.00016   0.00007  -0.00010   0.02533
   D58        3.13072   0.00000  -0.00015   0.00005  -0.00010   3.13063
   D59        1.74468   0.00000   0.00007   0.00001   0.00009   1.74477
   D60        0.10424   0.00000   0.00013   0.00004   0.00016   0.10440
   D61       -1.32863   0.00000  -0.00038   0.00011  -0.00026  -1.32889
   D62       -0.05494   0.00000   0.00004  -0.00004   0.00000  -0.05494
   D63        3.12227   0.00000   0.00003  -0.00002   0.00001   3.12228
   D64       -0.20987   0.00000  -0.00007  -0.00013  -0.00020  -0.21007
   D65        2.49258   0.00000  -0.00055  -0.00012  -0.00068   2.49191
   D66        1.91004   0.00000  -0.00003  -0.00015  -0.00018   1.90985
   D67       -1.67070   0.00000  -0.00052  -0.00014  -0.00066  -1.67136
   D68       -2.39271   0.00000   0.00000  -0.00014  -0.00014  -2.39285
   D69        0.30974   0.00000  -0.00048  -0.00014  -0.00062   0.30913
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.001578     0.001800     YES
 RMS     Displacement     0.000248     0.001200     YES
 Predicted change in Energy=-7.572904D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5248         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0871         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0851         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.087          -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5259         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.4723         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0897         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.2087         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.3107         -DE/DX =    0.0                 !
 ! R10   R(7,27)                 2.2409         -DE/DX =    0.0                 !
 ! R11   R(8,9)                  0.9572         -DE/DX =    0.0                 !
 ! R12   R(10,12)                1.0104         -DE/DX =    0.0                 !
 ! R13   R(10,13)                1.0123         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0899         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.5259         -DE/DX =    0.0                 !
 ! R16   R(15,19)                2.0613         -DE/DX =    0.0                 !
 ! R17   R(15,21)                1.5243         -DE/DX =    0.0                 !
 ! R18   R(15,22)                1.4676         -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0848         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.0867         -DE/DX =    0.0                 !
 ! R21   R(18,25)                1.0868         -DE/DX =    0.0                 !
 ! R22   R(19,22)                1.0121         -DE/DX =    0.0                 !
 ! R23   R(19,23)                1.6238         -DE/DX =    0.0                 !
 ! R24   R(20,21)                1.2154         -DE/DX =    0.0                 !
 ! R25   R(20,27)                2.0557         -DE/DX =    0.0                 !
 ! R26   R(21,24)                1.3035         -DE/DX =    0.0                 !
 ! R27   R(22,23)                1.0102         -DE/DX =    0.0                 !
 ! R28   R(22,27)                2.048          -DE/DX =    0.0                 !
 ! R29   R(24,26)                0.958          -DE/DX =    0.0                 !
 ! R30   R(27,28)                2.2088         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              112.1873         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.6101         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.7947         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              106.1021         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.5024         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.4212         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              114.4049         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             112.9473         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             109.9731         -DE/DX =    0.0                 !
 ! A10   A(6,2,10)             107.6199         -DE/DX =    0.0                 !
 ! A11   A(6,2,11)             105.0922         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            106.2043         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              121.5237         -DE/DX =   -0.0001              !
 ! A14   A(2,6,8)              118.7264         -DE/DX =    0.0                 !
 ! A15   A(7,6,8)              119.7193         -DE/DX =    0.0                 !
 ! A16   A(6,7,27)             109.5604         -DE/DX =   -0.0001              !
 ! A17   A(6,8,9)              113.9568         -DE/DX =    0.0                 !
 ! A18   A(2,10,12)            109.3441         -DE/DX =    0.0                 !
 ! A19   A(2,10,13)            110.7908         -DE/DX =    0.0                 !
 ! A20   A(12,10,13)           107.5774         -DE/DX =    0.0                 !
 ! A21   A(14,15,18)           109.3451         -DE/DX =    0.0                 !
 ! A22   A(14,15,19)           128.7776         -DE/DX =    0.0                 !
 ! A23   A(14,15,21)           105.1615         -DE/DX =    0.0                 !
 ! A24   A(14,15,22)           107.7852         -DE/DX =    0.0                 !
 ! A25   A(18,15,19)            87.8281         -DE/DX =    0.0                 !
 ! A26   A(18,15,21)           113.6781         -DE/DX =    0.0                 !
 ! A27   A(18,15,22)           113.0932         -DE/DX =    0.0                 !
 ! A28   A(19,15,21)           111.1784         -DE/DX =    0.0                 !
 ! A29   A(21,15,22)           107.3304         -DE/DX =    0.0                 !
 ! A30   A(15,18,16)           109.3872         -DE/DX =    0.0                 !
 ! A31   A(15,18,17)           112.4427         -DE/DX =    0.0                 !
 ! A32   A(15,18,25)           111.3439         -DE/DX =    0.0                 !
 ! A33   A(16,18,17)           106.4889         -DE/DX =    0.0                 !
 ! A34   A(16,18,25)           108.6051         -DE/DX =    0.0                 !
 ! A35   A(17,18,25)           108.3922         -DE/DX =    0.0                 !
 ! A36   A(15,19,23)            67.2683         -DE/DX =    0.0                 !
 ! A37   A(21,20,27)           115.9292         -DE/DX =    0.0                 !
 ! A38   A(15,21,20)           121.3829         -DE/DX =    0.0                 !
 ! A39   A(15,21,24)           119.5526         -DE/DX =    0.0                 !
 ! A40   A(20,21,24)           119.0321         -DE/DX =    0.0                 !
 ! A41   A(15,22,23)           112.2816         -DE/DX =    0.0                 !
 ! A42   A(15,22,27)           113.6358         -DE/DX =    0.0                 !
 ! A43   A(19,22,27)           104.7438         -DE/DX =    0.0                 !
 ! A44   A(23,22,27)           107.7397         -DE/DX =    0.0                 !
 ! A45   A(21,24,26)           114.1921         -DE/DX =    0.0                 !
 ! A46   A(7,27,20)             93.9141         -DE/DX =    0.0                 !
 ! A47   A(7,27,28)            111.2977         -DE/DX =    0.0                 !
 ! A48   A(20,27,22)            79.7214         -DE/DX =    0.0                 !
 ! A49   A(20,27,28)           154.7272         -DE/DX =    0.0                 !
 ! A50   A(22,27,28)            95.9463         -DE/DX =    0.0                 !
 ! A51   L(7,27,22,20,-1)      173.6355         -DE/DX =    0.0                 !
 ! A52   L(7,27,22,20,-2)       93.9907         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)            -65.2114         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)           171.2108         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)            52.7657         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            177.1898         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)            53.612          -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)           -64.833          -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)             56.9417         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)           -66.6361         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)           174.9188         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)           -142.7226         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)             39.2957         -DE/DX =    0.0                 !
 ! D12   D(10,2,6,7)           -16.3299         -DE/DX =    0.0                 !
 ! D13   D(10,2,6,8)           165.6884         -DE/DX =    0.0                 !
 ! D14   D(11,2,6,7)            96.5568         -DE/DX =    0.0                 !
 ! D15   D(11,2,6,8)           -81.4249         -DE/DX =    0.0                 !
 ! D16   D(1,2,10,12)          -75.7591         -DE/DX =    0.0                 !
 ! D17   D(1,2,10,13)           42.6423         -DE/DX =    0.0                 !
 ! D18   D(6,2,10,12)          156.9945         -DE/DX =    0.0                 !
 ! D19   D(6,2,10,13)          -84.6041         -DE/DX =    0.0                 !
 ! D20   D(11,2,10,12)          44.8595         -DE/DX =    0.0                 !
 ! D21   D(11,2,10,13)         163.2609         -DE/DX =    0.0                 !
 ! D22   D(2,6,7,27)           -11.4587         -DE/DX =    0.0                 !
 ! D23   D(8,6,7,27)           166.5033         -DE/DX =    0.0                 !
 ! D24   D(2,6,8,9)             -2.6703         -DE/DX =    0.0                 !
 ! D25   D(7,6,8,9)            179.3107         -DE/DX =    0.0                 !
 ! D26   D(6,7,27,20)          118.2504         -DE/DX =    0.0                 !
 ! D27   D(6,7,27,28)          -63.5412         -DE/DX =    0.0                 !
 ! D28   D(14,15,18,16)        -64.0676         -DE/DX =    0.0                 !
 ! D29   D(14,15,18,17)         54.0251         -DE/DX =    0.0                 !
 ! D30   D(14,15,18,25)        175.8899         -DE/DX =    0.0                 !
 ! D31   D(19,15,18,16)         66.5447         -DE/DX =    0.0                 !
 ! D32   D(19,15,18,17)       -175.3626         -DE/DX =    0.0                 !
 ! D33   D(19,15,18,25)        -53.4977         -DE/DX =    0.0                 !
 ! D34   D(21,15,18,16)        178.763          -DE/DX =    0.0                 !
 ! D35   D(21,15,18,17)        -63.1443         -DE/DX =    0.0                 !
 ! D36   D(21,15,18,25)         58.7205         -DE/DX =    0.0                 !
 ! D37   D(22,15,18,16)         56.04           -DE/DX =    0.0                 !
 ! D38   D(22,15,18,17)        174.1327         -DE/DX =    0.0                 !
 ! D39   D(22,15,18,25)        -64.0024         -DE/DX =    0.0                 !
 ! D40   D(14,15,19,23)        -12.3901         -DE/DX =    0.0                 !
 ! D41   D(18,15,19,23)       -125.6407         -DE/DX =    0.0                 !
 ! D42   D(21,15,19,23)        119.758          -DE/DX =    0.0                 !
 ! D43   D(14,15,21,20)        103.4528         -DE/DX =    0.0                 !
 ! D44   D(14,15,21,24)        -74.4569         -DE/DX =    0.0                 !
 ! D45   D(18,15,21,20)       -136.9713         -DE/DX =    0.0                 !
 ! D46   D(18,15,21,24)         45.119          -DE/DX =    0.0                 !
 ! D47   D(19,15,21,20)        -39.7606         -DE/DX =    0.0                 !
 ! D48   D(19,15,21,24)        142.3298         -DE/DX =    0.0                 !
 ! D49   D(22,15,21,20)        -11.134          -DE/DX =    0.0                 !
 ! D50   D(22,15,21,24)        170.9564         -DE/DX =    0.0                 !
 ! D51   D(14,15,22,23)         24.8643         -DE/DX =    0.0                 !
 ! D52   D(14,15,22,27)        -97.7346         -DE/DX =    0.0                 !
 ! D53   D(18,15,22,23)        -96.1309         -DE/DX =    0.0                 !
 ! D54   D(18,15,22,27)        141.2701         -DE/DX =    0.0                 !
 ! D55   D(21,15,22,23)        137.6837         -DE/DX =    0.0                 !
 ! D56   D(21,15,22,27)         15.0848         -DE/DX =    0.0                 !
 ! D57   D(27,20,21,15)          1.457          -DE/DX =    0.0                 !
 ! D58   D(27,20,21,24)        179.3773         -DE/DX =    0.0                 !
 ! D59   D(21,20,27,7)          99.9629         -DE/DX =    0.0                 !
 ! D60   D(21,20,27,22)          5.9722         -DE/DX =    0.0                 !
 ! D61   D(21,20,27,28)        -76.1246         -DE/DX =    0.0                 !
 ! D62   D(15,21,24,26)         -3.1478         -DE/DX =    0.0                 !
 ! D63   D(20,21,24,26)        178.8932         -DE/DX =    0.0                 !
 ! D64   D(15,22,27,20)        -12.0247         -DE/DX =    0.0                 !
 ! D65   D(15,22,27,28)        142.8144         -DE/DX =    0.0                 !
 ! D66   D(19,22,27,20)        109.437          -DE/DX =    0.0                 !
 ! D67   D(19,22,27,28)        -95.7239         -DE/DX =    0.0                 !
 ! D68   D(23,22,27,20)       -137.0922         -DE/DX =    0.0                 !
 ! D69   D(23,22,27,28)         17.7469         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   13       2.886 Angstoms.
 Leave Link  103 at Thu Jul 22 21:26:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.708199    0.599931    2.119919
      2          6           0       -3.967395    0.860657    1.300463
      3          1           0       -2.470638   -0.459058    2.181815
      4          1           0       -2.862374    0.933942    3.140746
      5          1           0       -1.846657    1.123544    1.713606
      6          6           0       -3.846762    0.492099   -0.175320
      7          8           0       -4.367396    1.159685   -1.038034
      8          8           0       -3.194399   -0.596929   -0.501355
      9          1           0       -2.806820   -1.055640    0.243966
     10          7           0       -4.421342    2.259241    1.374873
     11          1           0       -4.789648    0.253565    1.678214
     12          1           0       -4.865809    2.419800    2.267998
     13          1           0       -3.637294    2.895713    1.304773
     14          1           0       -7.266346    4.998633   -2.141231
     15          6           0       -6.492121    4.293009   -2.442061
     16          1           0       -7.356272    3.847536   -4.354911
     17          1           0       -6.289745    5.220956   -4.410128
     18          6           0       -6.422282    4.238356   -3.965403
     19          1           0       -6.555365    2.232728   -2.449294
     20          8           0       -4.752501    4.269443   -0.797818
     21          6           0       -5.212712    4.802396   -1.788484
     22          7           0       -6.807265    2.995323   -1.833346
     23          1           0       -7.792297    2.895582   -1.632438
     24          8           0       -4.617807    5.855562   -2.274390
     25          1           0       -5.611333    3.597663   -4.301453
     26          1           0       -5.028757    6.209202   -3.064202
     27         29           0       -5.776979    2.628779   -0.101731
     28         17           0       -7.433434    1.601192    0.936945
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524815   0.000000
     3  H    1.087071   2.181447   0.000000
     4  H    1.085090   2.147809   1.735930   0.000000
     5  H    1.086976   2.176540   1.764427   1.761919   0.000000
     6  C    2.564386   1.525884   2.890416   3.487196   2.822621
     7  O    3.610945   2.391231   4.072524   4.447274   3.731884
     8  O    2.922319   2.443078   2.782489   3.964683   3.111671
     9  H    2.503965   2.476957   2.055283   3.514663   2.798321
    10  N    2.498652   1.472292   3.441737   2.702796   2.834352
    11  H    2.155806   1.089658   2.477751   2.513224   3.069089
    12  H    2.826505   2.043086   3.745944   2.642577   3.332102
    13  H    2.607354   2.061659   3.658521   2.796398   2.552275
    14  H    7.634309   6.312779   8.454226   7.988489   7.697345
    15  C    6.983448   5.671134   7.754656   7.458292   6.992525
    16  H    8.606680   7.238038   9.227403   9.212438   8.637297
    17  H    8.764865   7.550918   9.502729   9.334937   8.604065
    18  C    8.003980   6.720467   8.687318   8.607523   7.930293
    19  H    6.192287   4.758240   6.736311   6.824483   6.382159
    20  O    5.114457   4.079092   6.036873   5.496401   4.964661
    21  C    6.261702   5.160399   7.138988   6.692259   6.093350
    22  N    6.178070   4.737343   6.845480   6.674807   6.379033
    23  H    6.722964   5.231893   7.356779   7.136908   7.048884
    24  O    7.111836   6.176705   8.021379   7.525130   6.780515
    25  H    7.658238   6.447883   8.267631   8.368901   7.514984
    26  H    7.982732   6.984535   8.861736   8.427512   7.669232
    27  Cu   4.297600   2.892577   5.067664   4.677719   4.583516
    28  Cl   4.972906   3.562859   5.515766   5.118256   5.660691
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.208720   0.000000
     8  O    1.310672   2.179367   0.000000
     9  H    1.911225   2.997764   0.957151   0.000000
    10  N    2.419924   2.652179   3.630886   3.856692   0.000000
    11  H    2.093208   2.894365   2.831728   2.775373   2.061650
    12  H    3.274796   3.572975   4.423074   4.518277   1.010446
    13  H    2.830532   3.005925   3.956868   4.174708   1.012295
    14  H    5.988923   4.935430   7.111980   7.888648   5.287845
    15  C    5.155865   4.037755   6.209090   7.028814   4.795135
    16  H    6.406605   5.211487   7.205855   8.117162   6.630756
    17  H    6.801753   5.617861   7.662079   8.554941   6.762316
    18  C    5.918823   4.719138   6.767484   7.669208   6.036490
    19  H    3.941735   2.816076   4.805987   5.667328   4.379384
    20  O    3.933979   3.142706   5.118315   5.764330   2.978449
    21  C    4.800706   3.814063   5.906183   6.650997   4.135303
    22  N    4.216604   3.155162   5.266049   6.060453   4.065355
    23  H    4.844292   3.885434   5.883676   6.632347   4.562037
    24  O    5.810967   4.862360   6.841373   7.575388   5.127304
    25  H    5.457399   4.259228   6.154422   7.083739   5.952153
    26  H    6.513679   5.480910   7.500432   8.286067   5.972983
    27  Cu   2.880374   2.240943   4.151459   4.745134   2.038301
    28  Cl   3.915537   3.673697   4.986969   5.380012   3.114082
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.246379   0.000000
    13  H    2.906600   1.632037   0.000000
    14  H    6.575550   5.643958   5.428373   0.000000
    15  C    6.015994   5.323388   4.913373   1.089876   0.000000
    16  H    7.476817   7.218294   6.838771   2.496696   2.145740
    17  H    7.999573   7.380477   6.715828   2.480135   2.185253
    18  C    7.098906   6.677204   6.110124   2.148969   1.525921
    19  H    4.906237   5.014224   4.800803   2.872390   2.061263
    20  O    4.717985   3.582352   2.748037   2.942090   2.393818
    21  C    5.734879   4.717219   3.960508   2.092929   1.524311
    22  N    4.890712   4.574003   4.461662   2.078172   1.467596
    23  H    5.191972   4.899398   5.088345   2.226728   2.073343
    24  O    6.858205   5.700812   4.746843   2.786902   2.445964
    25  H    6.900331   6.715717   5.984926   3.060775   2.171781
    26  H    7.616908   6.543583   5.657148   2.706318   2.490038
    27  Cu   3.128046   2.547454   2.574444   3.463233   2.959431
    28  Cl   3.058624   3.005748   4.027624   4.587558   4.421496
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.739773   0.000000
    18  C    1.084801   1.086669   0.000000
    19  H    2.623058   3.583982   2.517705   0.000000
    20  O    4.428379   4.039466   3.580884   3.182121   0.000000
    21  C    3.477521   2.864997   2.553464   2.973647   1.215423
    22  N    2.717713   3.443991   2.497801   1.012124   2.630162
    23  H    2.916881   3.921810   3.020383   1.623770   3.438669
    24  O    3.982453   2.785585   2.954829   4.112134   2.171217
    25  H    1.763549   1.762706   1.086764   2.486913   3.669379
    26  H    3.558192   2.092425   2.576492   4.303602   2.995911
    27  Cu   4.697773   5.054166   4.234987   2.504754   2.055692
    28  Cl   5.749413   6.557583   5.657745   3.554779   4.161293
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.410420   0.000000
    23  H    3.211627   1.010248   0.000000
    24  O    1.303525   3.628942   4.387594   0.000000
    25  H    2.815190   2.807956   3.517551   3.192834   0.000000
    26  H    1.907983   3.873902   4.546117   0.957989   2.947936
    27  Cu   2.808584   2.048007   2.544750   4.059096   4.313217
    28  Cl   4.754711   3.163890   2.899302   6.028274   5.894638
                   26         27         28
    26  H    0.000000
    27  Cu   4.706963   0.000000
    28  Cl   6.559375   2.208761   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.96D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.842869    1.145207   -0.871088
      2          6           0       -2.699379    0.320870   -0.289746
      3          1           0       -4.701966    1.181882   -0.206008
      4          1           0       -4.192796    0.685639   -1.789656
      5          1           0       -3.534275    2.163680   -1.092445
      6          6           0       -2.077492    0.908369    0.973751
      7          8           0       -0.889015    0.840812    1.183423
      8          8           0       -2.863918    1.462186    1.864077
      9          1           0       -3.786429    1.481085    1.609606
     10          7           0       -1.612023    0.087082   -1.254445
     11          1           0       -3.062189   -0.663728    0.004008
     12          1           0       -1.898723   -0.619812   -1.917095
     13          1           0       -1.407130    0.930033   -1.776168
     14          1           0        3.503659   -0.851051   -0.299982
     15          6           0        2.924096   -0.136335    0.284070
     16          1           0        4.118073   -0.309348    2.058523
     17          1           0        4.724248    0.899379    0.963834
     18          6           0        3.811838    0.468888    1.367608
     19          1           0        1.520572   -0.502609    1.748573
     20          8           0        1.258470    0.868644   -1.110948
     21          6           0        2.411669    0.882534   -0.727291
     22          7           0        1.755946   -0.841544    0.824388
     23          1           0        1.914119   -1.835722    0.909192
     24          8           0        3.233170    1.764115   -1.224407
     25          1           0        3.286190    1.239896    1.924652
     26          1           0        4.118854    1.723900   -0.861517
     27         29           0        0.051693   -0.572713   -0.279054
     28         17           0       -0.716799   -2.626858   -0.017268
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7496298      0.3363478      0.2964628
 Leave Link  202 at Thu Jul 22 21:26:29 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.53138-102.84617 -39.93313 -34.99934 -34.98917
 Alpha  occ. eigenvalues --  -34.96188 -19.92977 -19.90752 -19.88505 -19.85611
 Alpha  occ. eigenvalues --  -15.00974 -15.00444 -10.92461 -10.90122 -10.82443
 Alpha  occ. eigenvalues --  -10.80653 -10.75430 -10.74227  -9.92438  -7.57566
 Alpha  occ. eigenvalues --   -7.57158  -7.57148  -4.91486  -3.36884  -3.34917
 Alpha  occ. eigenvalues --   -3.29394  -1.44704  -1.42170  -1.35576  -1.33012
 Alpha  occ. eigenvalues --   -1.22111  -1.21207  -1.04372  -1.02891  -0.96864
 Alpha  occ. eigenvalues --   -0.93962  -0.92267  -0.89987  -0.87572  -0.80339
 Alpha  occ. eigenvalues --   -0.79338  -0.77088  -0.76257  -0.74676  -0.73098
 Alpha  occ. eigenvalues --   -0.72432  -0.71722  -0.70967  -0.69792  -0.68603
 Alpha  occ. eigenvalues --   -0.67533  -0.66372  -0.65569  -0.65197  -0.64301
 Alpha  occ. eigenvalues --   -0.64109  -0.64008  -0.62591  -0.62312  -0.60733
 Alpha  occ. eigenvalues --   -0.59876  -0.58431  -0.57206  -0.55846  -0.55013
 Alpha  occ. eigenvalues --   -0.54419  -0.53381  -0.51143  -0.45099  -0.43940
 Alpha  occ. eigenvalues --   -0.43798
 Alpha virt. eigenvalues --   -0.13239  -0.11567  -0.10975  -0.09317  -0.08861
 Alpha virt. eigenvalues --   -0.08666  -0.07984  -0.06732  -0.06605  -0.05002
 Alpha virt. eigenvalues --   -0.04892  -0.04859  -0.04035  -0.03914  -0.03583
 Alpha virt. eigenvalues --   -0.03383  -0.02817  -0.01606  -0.00969  -0.00675
 Alpha virt. eigenvalues --    0.00300   0.00409   0.00961   0.01061   0.01654
 Alpha virt. eigenvalues --    0.01822   0.02508   0.02719   0.03306   0.03828
 Alpha virt. eigenvalues --    0.04150   0.04324   0.04596   0.04969   0.05028
 Alpha virt. eigenvalues --    0.05760   0.05936   0.06366   0.06634   0.06961
 Alpha virt. eigenvalues --    0.07411   0.07591   0.07631   0.08112   0.08565
 Alpha virt. eigenvalues --    0.08893   0.09808   0.09921   0.10128   0.10668
 Alpha virt. eigenvalues --    0.10717   0.11328   0.11837   0.12368   0.12773
 Alpha virt. eigenvalues --    0.13113   0.13615   0.14032   0.14579   0.14986
 Alpha virt. eigenvalues --    0.15181   0.16205   0.16820   0.17293   0.17800
 Alpha virt. eigenvalues --    0.17932   0.19024   0.19175   0.19924   0.20153
 Alpha virt. eigenvalues --    0.21116   0.21965   0.22975   0.23100   0.23296
 Alpha virt. eigenvalues --    0.23679   0.24709   0.25200   0.25298   0.25993
 Alpha virt. eigenvalues --    0.26267   0.27111   0.27733   0.28222   0.28281
 Alpha virt. eigenvalues --    0.28969   0.29867   0.30295   0.31534   0.32059
 Alpha virt. eigenvalues --    0.33115   0.33457   0.34802   0.34998   0.35569
 Alpha virt. eigenvalues --    0.37650   0.37996   0.39385   0.42000   0.42061
 Alpha virt. eigenvalues --    0.43294   0.45346   0.46516   0.46768   0.49031
 Alpha virt. eigenvalues --    0.51752   0.54170   0.60045   0.60481   0.61831
 Alpha virt. eigenvalues --    0.63409   0.65183   0.66237   0.67395   0.68140
 Alpha virt. eigenvalues --    0.68633   0.69624   0.70283   0.70883   0.72850
 Alpha virt. eigenvalues --    0.73059   0.74061   0.74871   0.76225   0.78123
 Alpha virt. eigenvalues --    0.79752   0.81267   0.84427   0.86642   0.87401
 Alpha virt. eigenvalues --    0.89885   0.90117   0.91225   0.92436   0.93195
 Alpha virt. eigenvalues --    0.93753   0.94704   0.95832   0.96550   0.98133
 Alpha virt. eigenvalues --    0.98486   0.98923   1.00804   1.01883   1.02627
 Alpha virt. eigenvalues --    1.02877   1.04739   1.04996   1.06159   1.06575
 Alpha virt. eigenvalues --    1.08953   1.09763   1.10755   1.11725   1.12534
 Alpha virt. eigenvalues --    1.14507   1.16769   1.17199   1.19157   1.19722
 Alpha virt. eigenvalues --    1.21650   1.22683   1.24406   1.25826   1.26495
 Alpha virt. eigenvalues --    1.28577   1.30646   1.31172   1.33564   1.33826
 Alpha virt. eigenvalues --    1.34315   1.34948   1.37779   1.39776   1.40414
 Alpha virt. eigenvalues --    1.44180   1.47060   1.47691   1.48984   1.51804
 Alpha virt. eigenvalues --    1.54074   1.55848   1.56518   1.58054   1.59231
 Alpha virt. eigenvalues --    1.62670   1.63256   1.67825   1.69121   1.71054
 Alpha virt. eigenvalues --    1.74031   1.74998   1.76083   1.77341   1.79544
 Alpha virt. eigenvalues --    1.80894   1.81445   1.83560   1.85805   1.86411
 Alpha virt. eigenvalues --    1.87755   1.90335   1.91215   1.93093   1.95148
 Alpha virt. eigenvalues --    1.96664   1.98677   1.99645   2.00962   2.01244
 Alpha virt. eigenvalues --    2.02846   2.03440   2.04101   2.05652   2.06549
 Alpha virt. eigenvalues --    2.10890   2.11813   2.12335   2.14253   2.14720
 Alpha virt. eigenvalues --    2.18871   2.21961   2.25202   2.25871   2.26608
 Alpha virt. eigenvalues --    2.26872   2.28520   2.30800   2.31555   2.31829
 Alpha virt. eigenvalues --    2.32213   2.34335   2.35614   2.36376   2.36894
 Alpha virt. eigenvalues --    2.39396   2.40438   2.41404   2.42733   2.44898
 Alpha virt. eigenvalues --    2.45941   2.46741   2.47737   2.50135   2.52015
 Alpha virt. eigenvalues --    2.53737   2.54044   2.55385   2.57115   2.57804
 Alpha virt. eigenvalues --    2.59892   2.62467   2.63524   2.64213   2.66682
 Alpha virt. eigenvalues --    2.68286   2.69404   2.70117   2.72466   2.73423
 Alpha virt. eigenvalues --    2.74802   2.76256   2.78190   2.81546   2.83355
 Alpha virt. eigenvalues --    2.85059   2.86144   2.87860   2.88244   2.89252
 Alpha virt. eigenvalues --    2.89675   2.91741   2.93511   2.98865   2.99850
 Alpha virt. eigenvalues --    3.04245   3.05924   3.08394   3.11265   3.23324
 Alpha virt. eigenvalues --    3.24595   3.26445   3.27196   3.34884   3.36851
 Alpha virt. eigenvalues --    3.40372   3.41074   3.46417   3.47402   3.49649
 Alpha virt. eigenvalues --    3.51521   3.54676   3.55530   3.56877   3.58312
 Alpha virt. eigenvalues --    3.90902   4.01062   4.08143   4.33976   4.36406
 Alpha virt. eigenvalues --    4.39715   4.51143   4.51528   4.52983   4.53128
 Alpha virt. eigenvalues --    4.56836   4.60655   4.76151   4.77478   4.83088
 Alpha virt. eigenvalues --    4.90536  40.53941
  Beta  occ. eigenvalues -- -325.53099-102.84526 -39.90497 -34.96187 -34.95915
  Beta  occ. eigenvalues --  -34.95386 -19.92976 -19.90753 -19.88374 -19.85604
  Beta  occ. eigenvalues --  -15.00762 -15.00223 -10.92462 -10.90121 -10.82447
  Beta  occ. eigenvalues --  -10.80661 -10.75425 -10.74220  -9.92351  -7.57250
  Beta  occ. eigenvalues --   -7.57106  -7.57098  -4.85115  -3.27279  -3.26343
  Beta  occ. eigenvalues --   -3.26003  -1.44628  -1.42166  -1.35392  -1.33000
  Beta  occ. eigenvalues --   -1.21759  -1.20850  -1.04259  -1.02779  -0.96105
  Beta  occ. eigenvalues --   -0.93912  -0.92246  -0.89837  -0.87550  -0.80183
  Beta  occ. eigenvalues --   -0.79240  -0.76215  -0.75380  -0.74141  -0.72330
  Beta  occ. eigenvalues --   -0.71555  -0.70726  -0.69643  -0.68585  -0.66425
  Beta  occ. eigenvalues --   -0.65949  -0.64763  -0.63947  -0.63266  -0.62804
  Beta  occ. eigenvalues --   -0.62376  -0.62132  -0.61891  -0.60312  -0.59638
  Beta  occ. eigenvalues --   -0.58318  -0.57056  -0.56303  -0.54846  -0.54343
  Beta  occ. eigenvalues --   -0.53862  -0.51176  -0.47706  -0.43662  -0.43509
  Beta virt. eigenvalues --   -0.15406  -0.13187  -0.11543  -0.10928  -0.09308
  Beta virt. eigenvalues --   -0.08834  -0.08647  -0.07970  -0.06721  -0.06549
  Beta virt. eigenvalues --   -0.04989  -0.04875  -0.04846  -0.04021  -0.03893
  Beta virt. eigenvalues --   -0.03563  -0.03362  -0.02801  -0.01587  -0.00946
  Beta virt. eigenvalues --   -0.00669   0.00343   0.00445   0.00982   0.01070
  Beta virt. eigenvalues --    0.01702   0.01854   0.02536   0.02742   0.03312
  Beta virt. eigenvalues --    0.03845   0.04169   0.04364   0.04618   0.05012
  Beta virt. eigenvalues --    0.05092   0.05848   0.06029   0.06389   0.06658
  Beta virt. eigenvalues --    0.06990   0.07430   0.07608   0.07673   0.08135
  Beta virt. eigenvalues --    0.08587   0.08995   0.09832   0.09940   0.10162
  Beta virt. eigenvalues --    0.10727   0.10779   0.11365   0.11947   0.12478
  Beta virt. eigenvalues --    0.12826   0.13158   0.13673   0.14073   0.14662
  Beta virt. eigenvalues --    0.15040   0.15236   0.16239   0.16875   0.17322
  Beta virt. eigenvalues --    0.17844   0.18061   0.19045   0.19232   0.19987
  Beta virt. eigenvalues --    0.20185   0.21139   0.22031   0.23031   0.23154
  Beta virt. eigenvalues --    0.23327   0.23704   0.24756   0.25246   0.25348
  Beta virt. eigenvalues --    0.26034   0.26392   0.27176   0.27907   0.28269
  Beta virt. eigenvalues --    0.28313   0.29052   0.29921   0.30333   0.31579
  Beta virt. eigenvalues --    0.32187   0.33150   0.33498   0.34925   0.35025
  Beta virt. eigenvalues --    0.35675   0.37687   0.38052   0.39461   0.42084
  Beta virt. eigenvalues --    0.42206   0.43415   0.45521   0.46617   0.46966
  Beta virt. eigenvalues --    0.49248   0.51871   0.54760   0.60132   0.60535
  Beta virt. eigenvalues --    0.62037   0.63567   0.65231   0.66278   0.67497
  Beta virt. eigenvalues --    0.68212   0.68724   0.69682   0.70345   0.71009
  Beta virt. eigenvalues --    0.72907   0.73088   0.74171   0.74999   0.76291
  Beta virt. eigenvalues --    0.78571   0.79841   0.81362   0.84502   0.86809
  Beta virt. eigenvalues --    0.87499   0.89967   0.90634   0.91399   0.92597
  Beta virt. eigenvalues --    0.93264   0.93853   0.94772   0.96102   0.96598
  Beta virt. eigenvalues --    0.98197   0.98606   0.99107   1.00964   1.02069
  Beta virt. eigenvalues --    1.02693   1.03012   1.04933   1.05171   1.06425
  Beta virt. eigenvalues --    1.06827   1.08991   1.09851   1.10838   1.11839
  Beta virt. eigenvalues --    1.12648   1.14608   1.16909   1.17336   1.19194
  Beta virt. eigenvalues --    1.19763   1.21675   1.22827   1.24463   1.25914
  Beta virt. eigenvalues --    1.26627   1.28711   1.30766   1.31406   1.33681
  Beta virt. eigenvalues --    1.33859   1.34387   1.35114   1.37856   1.39831
  Beta virt. eigenvalues --    1.40461   1.44256   1.47135   1.47797   1.49051
  Beta virt. eigenvalues --    1.51907   1.54225   1.55963   1.56602   1.58140
  Beta virt. eigenvalues --    1.59291   1.62853   1.63422   1.68205   1.69272
  Beta virt. eigenvalues --    1.71229   1.74093   1.75038   1.76147   1.77445
  Beta virt. eigenvalues --    1.79692   1.81031   1.81610   1.83648   1.85886
  Beta virt. eigenvalues --    1.86479   1.87837   1.90458   1.91371   1.93230
  Beta virt. eigenvalues --    1.95413   1.96765   1.98826   1.99717   2.01059
  Beta virt. eigenvalues --    2.01288   2.02977   2.03620   2.04241   2.05802
  Beta virt. eigenvalues --    2.06750   2.11086   2.11927   2.12400   2.14430
  Beta virt. eigenvalues --    2.14740   2.19455   2.22115   2.25663   2.25926
  Beta virt. eigenvalues --    2.26835   2.27005   2.28650   2.31001   2.31991
  Beta virt. eigenvalues --    2.32173   2.32471   2.34647   2.35902   2.36517
  Beta virt. eigenvalues --    2.37286   2.39513   2.40664   2.41681   2.42902
  Beta virt. eigenvalues --    2.45202   2.46408   2.47099   2.48443   2.50431
  Beta virt. eigenvalues --    2.52702   2.54015   2.54321   2.56750   2.57541
  Beta virt. eigenvalues --    2.58142   2.60025   2.62744   2.63750   2.64417
  Beta virt. eigenvalues --    2.66960   2.68870   2.69683   2.70322   2.72587
  Beta virt. eigenvalues --    2.73524   2.74959   2.77213   2.79091   2.82120
  Beta virt. eigenvalues --    2.84036   2.85422   2.86316   2.87903   2.89349
  Beta virt. eigenvalues --    2.89688   2.89827   2.92222   2.94357   2.99140
  Beta virt. eigenvalues --    3.00126   3.04385   3.06025   3.08457   3.11304
  Beta virt. eigenvalues --    3.23444   3.24627   3.26459   3.27204   3.34986
  Beta virt. eigenvalues --    3.36951   3.40399   3.41122   3.46432   3.47421
  Beta virt. eigenvalues --    3.49677   3.51545   3.54715   3.55600   3.56921
  Beta virt. eigenvalues --    3.58376   3.91505   4.02656   4.09770   4.34046
  Beta virt. eigenvalues --    4.36452   4.39797   4.51177   4.51610   4.53075
  Beta virt. eigenvalues --    4.53309   4.56873   4.60765   4.76243   4.77504
  Beta virt. eigenvalues --    4.83177   4.90605  40.55838
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.652456  -0.077684   0.387226   0.463931   0.361494  -0.208361
     2  C   -0.077684   7.169586  -0.089643  -0.068264  -0.013735  -0.802765
     3  H    0.387226  -0.089643   0.579915  -0.029554  -0.034349   0.060413
     4  H    0.463931  -0.068264  -0.029554   0.509919  -0.032597  -0.026079
     5  H    0.361494  -0.013735  -0.034349  -0.032597   0.525065  -0.010469
     6  C   -0.208361  -0.802765   0.060413  -0.026079  -0.010469   5.875296
     7  O   -0.030320  -0.173875  -0.002289  -0.000479   0.001269   0.484987
     8  O   -0.015036  -0.019173  -0.001523   0.000003  -0.001120   0.264118
     9  H   -0.005196   0.036109  -0.000336   0.006395  -0.006717  -0.043182
    10  N   -0.163662  -0.424917   0.025140  -0.019460   0.004595   0.430702
    11  H    0.009766   0.422604  -0.019073   0.000297   0.004114  -0.108477
    12  H   -0.004063  -0.099469   0.002132  -0.006527   0.005833   0.027718
    13  H    0.014949  -0.085924   0.000379  -0.001147  -0.002205   0.023431
    14  H   -0.000072  -0.000325   0.000000  -0.000030  -0.000004  -0.001070
    15  C   -0.001373  -0.003527  -0.000200   0.000034   0.000003   0.000303
    16  H    0.000026  -0.000503   0.000000  -0.000006  -0.000008   0.000089
    17  H   -0.000005   0.000311   0.000002   0.000003   0.000008   0.000234
    18  C   -0.000844   0.004980  -0.000039   0.000028   0.000098  -0.007882
    19  H   -0.000203  -0.003984  -0.000057   0.000105  -0.000156   0.007084
    20  O   -0.008629   0.018045  -0.000498   0.000568  -0.000362   0.013265
    21  C   -0.001817   0.018049   0.000027  -0.000159  -0.001433   0.010071
    22  N   -0.008417  -0.045247  -0.000431   0.000388   0.000161   0.095686
    23  H   -0.001174   0.002916  -0.000062   0.000027   0.000078   0.001506
    24  O   -0.000209   0.000942  -0.000035   0.000055  -0.000032   0.001353
    25  H    0.000236   0.000520  -0.000004   0.000009   0.000016  -0.001918
    26  H   -0.000051  -0.000141  -0.000016   0.000010  -0.000051   0.001169
    27  Cu   0.114458   0.351078  -0.008340   0.012509   0.004712  -0.655260
    28  Cl   0.015867  -0.076257   0.001502  -0.001061   0.000193   0.011471
               7          8          9         10         11         12
     1  C   -0.030320  -0.015036  -0.005196  -0.163662   0.009766  -0.004063
     2  C   -0.173875  -0.019173   0.036109  -0.424917   0.422604  -0.099469
     3  H   -0.002289  -0.001523  -0.000336   0.025140  -0.019073   0.002132
     4  H   -0.000479   0.000003   0.006395  -0.019460   0.000297  -0.006527
     5  H    0.001269  -0.001120  -0.006717   0.004595   0.004114   0.005833
     6  C    0.484987   0.264118  -0.043182   0.430702  -0.108477   0.027718
     7  O    8.072635  -0.046439   0.010892   0.034892   0.003195   0.004318
     8  O   -0.046439   8.007677   0.193007  -0.005424  -0.000284  -0.000605
     9  H    0.010892   0.193007   0.418720   0.008405  -0.007402  -0.000670
    10  N    0.034892  -0.005424   0.008405   7.481234  -0.064805   0.369511
    11  H    0.003195  -0.000284  -0.007402  -0.064805   0.500952  -0.009412
    12  H    0.004318  -0.000605  -0.000670   0.369511  -0.009412   0.341506
    13  H    0.000264   0.000195   0.000560   0.365602   0.008997  -0.018706
    14  H    0.001586   0.000004  -0.000011   0.002179   0.000108   0.000547
    15  C    0.021893  -0.000741  -0.000278  -0.024307  -0.001363   0.002058
    16  H    0.000462   0.000047  -0.000004  -0.000011   0.000016   0.000033
    17  H   -0.000431  -0.000023  -0.000011  -0.000630  -0.000041  -0.000083
    18  C   -0.004684   0.000123  -0.000057  -0.013908  -0.000022  -0.001023
    19  H    0.003383  -0.000859   0.000542   0.007714   0.001163   0.000063
    20  O   -0.013803   0.000801   0.000649   0.013378   0.002384  -0.003587
    21  C    0.002099   0.002625   0.001055   0.067610   0.003862  -0.000693
    22  N    0.001267   0.000159   0.001207   0.073739  -0.002509  -0.000693
    23  H    0.001035  -0.000065   0.000067   0.000295   0.000302  -0.000531
    24  O    0.000657   0.000023   0.000051  -0.001159   0.000113  -0.000292
    25  H   -0.000301  -0.000124   0.000001   0.000129   0.000031   0.000032
    26  H    0.000248   0.000050   0.000040   0.000657   0.000099  -0.000078
    27  Cu   0.074886  -0.019456  -0.016956  -0.586440   0.016618  -0.004026
    28  Cl  -0.038079  -0.001586  -0.000398   0.052024  -0.001866   0.004584
              13         14         15         16         17         18
     1  C    0.014949  -0.000072  -0.001373   0.000026  -0.000005  -0.000844
     2  C   -0.085924  -0.000325  -0.003527  -0.000503   0.000311   0.004980
     3  H    0.000379   0.000000  -0.000200   0.000000   0.000002  -0.000039
     4  H   -0.001147  -0.000030   0.000034  -0.000006   0.000003   0.000028
     5  H   -0.002205  -0.000004   0.000003  -0.000008   0.000008   0.000098
     6  C    0.023431  -0.001070   0.000303   0.000089   0.000234  -0.007882
     7  O    0.000264   0.001586   0.021893   0.000462  -0.000431  -0.004684
     8  O    0.000195   0.000004  -0.000741   0.000047  -0.000023   0.000123
     9  H    0.000560  -0.000011  -0.000278  -0.000004  -0.000011  -0.000057
    10  N    0.365602   0.002179  -0.024307  -0.000011  -0.000630  -0.013908
    11  H    0.008997   0.000108  -0.001363   0.000016  -0.000041  -0.000022
    12  H   -0.018706   0.000547   0.002058   0.000033  -0.000083  -0.001023
    13  H    0.352796   0.000174  -0.010801   0.000125  -0.000130  -0.000139
    14  H    0.000174   0.521614   0.406535  -0.006478  -0.014741  -0.047046
    15  C   -0.010801   0.406535   6.529476  -0.089504  -0.053938  -0.051538
    16  H    0.000125  -0.006478  -0.089504   0.497557  -0.025220   0.471709
    17  H   -0.000130  -0.014741  -0.053938  -0.025220   0.582562   0.386782
    18  C   -0.000139  -0.047046  -0.051538   0.471709   0.386782   5.511621
    19  H    0.001328   0.008223  -0.078667  -0.001208  -0.002380   0.011113
    20  O    0.005914  -0.003162  -0.110662   0.000109  -0.000604   0.011881
    21  C    0.018152  -0.043955  -0.548163  -0.017067   0.029279  -0.008673
    22  N    0.002802  -0.050595  -0.052567  -0.001944   0.011299  -0.058101
    23  H   -0.000016  -0.003119  -0.036597  -0.004892  -0.000214  -0.025183
    24  O   -0.000804   0.001304  -0.057820   0.000262   0.001515  -0.015653
    25  H   -0.000068   0.007179  -0.007303  -0.033005  -0.035107   0.338099
    26  H    0.000650  -0.006139   0.046095   0.005843  -0.000915   0.010996
    27  Cu  -0.056051   0.010964   0.246292   0.001656  -0.002420  -0.065815
    28  Cl   0.001488  -0.005420   0.007249  -0.000581   0.000887   0.003759
              19         20         21         22         23         24
     1  C   -0.000203  -0.008629  -0.001817  -0.008417  -0.001174  -0.000209
     2  C   -0.003984   0.018045   0.018049  -0.045247   0.002916   0.000942
     3  H   -0.000057  -0.000498   0.000027  -0.000431  -0.000062  -0.000035
     4  H    0.000105   0.000568  -0.000159   0.000388   0.000027   0.000055
     5  H   -0.000156  -0.000362  -0.001433   0.000161   0.000078  -0.000032
     6  C    0.007084   0.013265   0.010071   0.095686   0.001506   0.001353
     7  O    0.003383  -0.013803   0.002099   0.001267   0.001035   0.000657
     8  O   -0.000859   0.000801   0.002625   0.000159  -0.000065   0.000023
     9  H    0.000542   0.000649   0.001055   0.001207   0.000067   0.000051
    10  N    0.007714   0.013378   0.067610   0.073739   0.000295  -0.001159
    11  H    0.001163   0.002384   0.003862  -0.002509   0.000302   0.000113
    12  H    0.000063  -0.003587  -0.000693  -0.000693  -0.000531  -0.000292
    13  H    0.001328   0.005914   0.018152   0.002802  -0.000016  -0.000804
    14  H    0.008223  -0.003162  -0.043955  -0.050595  -0.003119   0.001304
    15  C   -0.078667  -0.110662  -0.548163  -0.052567  -0.036597  -0.057820
    16  H   -0.001208   0.000109  -0.017067  -0.001944  -0.004892   0.000262
    17  H   -0.002380  -0.000604   0.029279   0.011299  -0.000214   0.001515
    18  C    0.011113   0.011881  -0.008673  -0.058101  -0.025183  -0.015653
    19  H    0.340788   0.006460   0.037460   0.360164  -0.018884   0.000071
    20  O    0.006460   7.940090   0.354301   0.011276   0.000310  -0.042989
    21  C    0.037460   0.354301   5.685794   0.116071   0.005506   0.334956
    22  N    0.360164   0.011276   0.116071   7.179456   0.339757   0.002533
    23  H   -0.018884   0.000310   0.005506   0.339757   0.320469   0.000034
    24  O    0.000071  -0.042989   0.334956   0.002533   0.000034   7.956013
    25  H    0.000945  -0.000637   0.002938   0.001736   0.005788  -0.003348
    26  H    0.000925   0.008267  -0.074976   0.002112  -0.000291   0.203438
    27  Cu  -0.067472   0.171323  -0.580978  -0.345303  -0.005189  -0.033398
    28  Cl  -0.015770  -0.002610  -0.054836   0.025239   0.015561  -0.000577
              25         26         27         28
     1  C    0.000236  -0.000051   0.114458   0.015867
     2  C    0.000520  -0.000141   0.351078  -0.076257
     3  H   -0.000004  -0.000016  -0.008340   0.001502
     4  H    0.000009   0.000010   0.012509  -0.001061
     5  H    0.000016  -0.000051   0.004712   0.000193
     6  C   -0.001918   0.001169  -0.655260   0.011471
     7  O   -0.000301   0.000248   0.074886  -0.038079
     8  O   -0.000124   0.000050  -0.019456  -0.001586
     9  H    0.000001   0.000040  -0.016956  -0.000398
    10  N    0.000129   0.000657  -0.586440   0.052024
    11  H    0.000031   0.000099   0.016618  -0.001866
    12  H    0.000032  -0.000078  -0.004026   0.004584
    13  H   -0.000068   0.000650  -0.056051   0.001488
    14  H    0.007179  -0.006139   0.010964  -0.005420
    15  C   -0.007303   0.046095   0.246292   0.007249
    16  H   -0.033005   0.005843   0.001656  -0.000581
    17  H   -0.035107  -0.000915  -0.002420   0.000887
    18  C    0.338099   0.010996  -0.065815   0.003759
    19  H    0.000945   0.000925  -0.067472  -0.015770
    20  O   -0.000637   0.008267   0.171323  -0.002610
    21  C    0.002938  -0.074976  -0.580978  -0.054836
    22  N    0.001736   0.002112  -0.345303   0.025239
    23  H    0.005788  -0.000291  -0.005189   0.015561
    24  O   -0.003348   0.203438  -0.033398  -0.000577
    25  H    0.514893  -0.004333   0.011084  -0.000188
    26  H   -0.004333   0.401381  -0.010965  -0.000681
    27  Cu   0.011084  -0.010965  30.338229   0.069764
    28  Cl  -0.000188  -0.000681   0.069764  17.236821
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.013248   0.024004  -0.001462   0.000600   0.001065  -0.009510
     2  C    0.024004  -0.057305   0.003203  -0.000301  -0.002395   0.039635
     3  H   -0.001462   0.003203   0.000516   0.000067   0.000264  -0.002352
     4  H    0.000600  -0.000301   0.000067  -0.000029  -0.000007   0.000212
     5  H    0.001065  -0.002395   0.000264  -0.000007  -0.000334   0.001202
     6  C   -0.009510   0.039635  -0.002352   0.000212   0.001202  -0.027879
     7  O    0.001635  -0.002870   0.000100   0.000023  -0.000180   0.002448
     8  O    0.000558  -0.000678   0.000016   0.000020  -0.000025   0.000242
     9  H   -0.000050  -0.000314   0.000070  -0.000023  -0.000041   0.000720
    10  N   -0.007917   0.009596  -0.000255  -0.000323   0.000284  -0.006298
    11  H    0.002844  -0.007187   0.000632  -0.000206  -0.000140   0.002412
    12  H   -0.000631   0.000396  -0.000011   0.000094  -0.000041  -0.000199
    13  H   -0.001621   0.003636  -0.000271   0.000115   0.000339  -0.003680
    14  H    0.000084  -0.000256   0.000003  -0.000001  -0.000007   0.000149
    15  C    0.002407  -0.008507   0.000122  -0.000059  -0.000230   0.007806
    16  H    0.000011  -0.000036   0.000000   0.000000  -0.000001   0.000037
    17  H   -0.000022   0.000120  -0.000001   0.000000   0.000003  -0.000132
    18  C   -0.000076   0.000608  -0.000011   0.000004   0.000025  -0.000830
    19  H   -0.000046   0.000295   0.000006  -0.000005  -0.000008  -0.000683
    20  O    0.001649  -0.002355   0.000011  -0.000026  -0.000100  -0.003185
    21  C   -0.002414   0.008681  -0.000115   0.000059   0.000258  -0.007187
    22  N   -0.001707   0.004613  -0.000029   0.000012   0.000085  -0.001220
    23  H    0.000042  -0.000098   0.000003  -0.000002  -0.000002   0.000050
    24  O    0.000050  -0.000182   0.000001   0.000000  -0.000006   0.000019
    25  H    0.000053  -0.000174   0.000003  -0.000001  -0.000004   0.000161
    26  H    0.000017  -0.000079   0.000001   0.000000  -0.000003   0.000077
    27  Cu   0.003752  -0.015821   0.000092  -0.000135   0.000305   0.005180
    28  Cl   0.001073   0.000165   0.000020  -0.000046  -0.000095  -0.001165
               7          8          9         10         11         12
     1  C    0.001635   0.000558  -0.000050  -0.007917   0.002844  -0.000631
     2  C   -0.002870  -0.000678  -0.000314   0.009596  -0.007187   0.000396
     3  H    0.000100   0.000016   0.000070  -0.000255   0.000632  -0.000011
     4  H    0.000023   0.000020  -0.000023  -0.000323  -0.000206   0.000094
     5  H   -0.000180  -0.000025  -0.000041   0.000284  -0.000140  -0.000041
     6  C    0.002448   0.000242   0.000720  -0.006298   0.002412  -0.000199
     7  O   -0.000190  -0.000207   0.000020  -0.005633  -0.000063  -0.000128
     8  O   -0.000207  -0.000436   0.000015   0.000163   0.000123   0.000002
     9  H    0.000020   0.000015   0.000000   0.000042  -0.000221   0.000005
    10  N   -0.005633   0.000163   0.000042   0.159519   0.000527  -0.002703
    11  H   -0.000063   0.000123  -0.000221   0.000527  -0.000248   0.000392
    12  H   -0.000128   0.000002   0.000005  -0.002703   0.000392  -0.003224
    13  H    0.000747   0.000056   0.000002  -0.005870   0.000695   0.000334
    14  H   -0.000126  -0.000002  -0.000002  -0.000075  -0.000022  -0.000009
    15  C   -0.004136  -0.000158  -0.000027   0.005585  -0.000919   0.000027
    16  H   -0.000031  -0.000001   0.000000  -0.000002  -0.000005  -0.000002
    17  H    0.000074   0.000002   0.000001  -0.000081   0.000012   0.000005
    18  C    0.000654   0.000018  -0.000003  -0.001071   0.000078   0.000057
    19  H    0.000442   0.000035  -0.000012  -0.000556  -0.000011   0.000005
    20  O    0.002193   0.000061  -0.000055  -0.020437   0.000097   0.000428
    21  C    0.003290   0.000172   0.000024  -0.004487   0.000762   0.000002
    22  N   -0.002128  -0.000011   0.000034   0.009315   0.000033  -0.000271
    23  H    0.000010  -0.000002  -0.000003  -0.000148  -0.000023   0.000009
    24  O    0.000022   0.000000  -0.000001  -0.000247  -0.000003   0.000004
    25  H   -0.000117  -0.000009  -0.000002   0.000067  -0.000016   0.000002
    26  H   -0.000027   0.000000   0.000000   0.000074  -0.000009  -0.000006
    27  Cu   0.005009   0.000128  -0.000324  -0.042012   0.002398   0.002504
    28  Cl  -0.000576  -0.000072   0.000069  -0.011062  -0.000754  -0.000069
              13         14         15         16         17         18
     1  C   -0.001621   0.000084   0.002407   0.000011  -0.000022  -0.000076
     2  C    0.003636  -0.000256  -0.008507  -0.000036   0.000120   0.000608
     3  H   -0.000271   0.000003   0.000122   0.000000  -0.000001  -0.000011
     4  H    0.000115  -0.000001  -0.000059   0.000000   0.000000   0.000004
     5  H    0.000339  -0.000007  -0.000230  -0.000001   0.000003   0.000025
     6  C   -0.003680   0.000149   0.007806   0.000037  -0.000132  -0.000830
     7  O    0.000747  -0.000126  -0.004136  -0.000031   0.000074   0.000654
     8  O    0.000056  -0.000002  -0.000158  -0.000001   0.000002   0.000018
     9  H    0.000002  -0.000002  -0.000027   0.000000   0.000001  -0.000003
    10  N   -0.005870  -0.000075   0.005585  -0.000002  -0.000081  -0.001071
    11  H    0.000695  -0.000022  -0.000919  -0.000005   0.000012   0.000078
    12  H    0.000334  -0.000009   0.000027  -0.000002   0.000005   0.000057
    13  H   -0.001482   0.000110   0.002112   0.000011  -0.000033  -0.000068
    14  H    0.000110  -0.001078  -0.007024  -0.000224   0.000793   0.000720
    15  C    0.002112  -0.007024  -0.082813  -0.001243   0.004745   0.003576
    16  H    0.000011  -0.000224  -0.001243   0.000052   0.000253   0.000120
    17  H   -0.000033   0.000793   0.004745   0.000253   0.000047   0.000809
    18  C   -0.000068   0.000720   0.003576   0.000120   0.000809   0.000794
    19  H    0.000033   0.000060   0.000100   0.000059   0.000005   0.000466
    20  O    0.002587  -0.000240  -0.018564  -0.000048   0.000488   0.004168
    21  C   -0.002476   0.006341   0.090449   0.001670  -0.007135  -0.007355
    22  N   -0.001540   0.001644   0.025323  -0.000104  -0.000602  -0.003899
    23  H    0.000031   0.000020  -0.000413  -0.000027   0.000064   0.000064
    24  O    0.000166  -0.000138  -0.006810  -0.000023   0.000595   0.001854
    25  H    0.000039  -0.000244  -0.003280  -0.000126   0.000505   0.000465
    26  H    0.000013  -0.000297  -0.001514  -0.000064   0.000025  -0.000804
    27  Cu   0.003230   0.000181  -0.005157  -0.000068   0.000176   0.001293
    28  Cl   0.000595  -0.000362  -0.003789  -0.000008   0.000049   0.000951
              19         20         21         22         23         24
     1  C   -0.000046   0.001649  -0.002414  -0.001707   0.000042   0.000050
     2  C    0.000295  -0.002355   0.008681   0.004613  -0.000098  -0.000182
     3  H    0.000006   0.000011  -0.000115  -0.000029   0.000003   0.000001
     4  H   -0.000005  -0.000026   0.000059   0.000012  -0.000002   0.000000
     5  H   -0.000008  -0.000100   0.000258   0.000085  -0.000002  -0.000006
     6  C   -0.000683  -0.003185  -0.007187  -0.001220   0.000050   0.000019
     7  O    0.000442   0.002193   0.003290  -0.002128   0.000010   0.000022
     8  O    0.000035   0.000061   0.000172  -0.000011  -0.000002   0.000000
     9  H   -0.000012  -0.000055   0.000024   0.000034  -0.000003  -0.000001
    10  N   -0.000556  -0.020437  -0.004487   0.009315  -0.000148  -0.000247
    11  H   -0.000011   0.000097   0.000762   0.000033  -0.000023  -0.000003
    12  H    0.000005   0.000428   0.000002  -0.000271   0.000009   0.000004
    13  H    0.000033   0.002587  -0.002476  -0.001540   0.000031   0.000166
    14  H    0.000060  -0.000240   0.006341   0.001644   0.000020  -0.000138
    15  C    0.000100  -0.018564   0.090449   0.025323  -0.000413  -0.006810
    16  H    0.000059  -0.000048   0.001670  -0.000104  -0.000027  -0.000023
    17  H    0.000005   0.000488  -0.007135  -0.000602   0.000064   0.000595
    18  C    0.000466   0.004168  -0.007355  -0.003899   0.000064   0.001854
    19  H   -0.002645  -0.000248  -0.000541  -0.003126   0.000229  -0.000032
    20  O   -0.000248   0.060664   0.010151  -0.017479   0.000092   0.000609
    21  C   -0.000541   0.010151  -0.084991  -0.026567   0.000638   0.002905
    22  N   -0.003126  -0.017479  -0.026567   0.134855  -0.001795   0.000623
    23  H    0.000229   0.000092   0.000638  -0.001795  -0.002666  -0.000001
    24  O   -0.000032   0.000609   0.002905   0.000623  -0.000001   0.002319
    25  H    0.000069  -0.000195   0.002877   0.000816  -0.000034  -0.000098
    26  H   -0.000019  -0.000452   0.003534   0.000245  -0.000018  -0.001151
    27  Cu   0.003885  -0.000211   0.005924  -0.047337   0.001073  -0.000945
    28  Cl  -0.000431   0.000636   0.002701  -0.003618  -0.000159  -0.000044
              25         26         27         28
     1  C    0.000053   0.000017   0.003752   0.001073
     2  C   -0.000174  -0.000079  -0.015821   0.000165
     3  H    0.000003   0.000001   0.000092   0.000020
     4  H   -0.000001   0.000000  -0.000135  -0.000046
     5  H   -0.000004  -0.000003   0.000305  -0.000095
     6  C    0.000161   0.000077   0.005180  -0.001165
     7  O   -0.000117  -0.000027   0.005009  -0.000576
     8  O   -0.000009   0.000000   0.000128  -0.000072
     9  H   -0.000002   0.000000  -0.000324   0.000069
    10  N    0.000067   0.000074  -0.042012  -0.011062
    11  H   -0.000016  -0.000009   0.002398  -0.000754
    12  H    0.000002  -0.000006   0.002504  -0.000069
    13  H    0.000039   0.000013   0.003230   0.000595
    14  H   -0.000244  -0.000297   0.000181  -0.000362
    15  C   -0.003280  -0.001514  -0.005157  -0.003789
    16  H   -0.000126  -0.000064  -0.000068  -0.000008
    17  H    0.000505   0.000025   0.000176   0.000049
    18  C    0.000465  -0.000804   0.001293   0.000951
    19  H    0.000069  -0.000019   0.003885  -0.000431
    20  O   -0.000195  -0.000452  -0.000211   0.000636
    21  C    0.002877   0.003534   0.005924   0.002701
    22  N    0.000816   0.000245  -0.047337  -0.003618
    23  H   -0.000034  -0.000018   0.001073  -0.000159
    24  O   -0.000098  -0.001151  -0.000945  -0.000044
    25  H   -0.000405  -0.000106  -0.000118  -0.000065
    26  H   -0.000106   0.000917   0.000314   0.000029
    27  Cu  -0.000118   0.000314   0.796431   0.029280
    28  Cl  -0.000065   0.000029   0.029280   0.091889
 Mulliken charges and spin densities:
               1          2
     1  C   -0.493292   0.001140
     2  C   -0.039708  -0.003605
     3  H    0.129714   0.000623
     4  H    0.191084   0.000041
     5  H    0.195599   0.000210
     6  C    0.556570  -0.003970
     7  O   -0.409265   0.000254
     8  O   -0.356374   0.000009
     9  H    0.403516  -0.000078
    10  N   -0.633081   0.075994
    11  H    0.240634   0.001179
    12  H    0.392121  -0.003027
    13  H    0.378185  -0.002190
    14  H    0.221752  -0.000002
    15  C   -0.130591  -0.002394
    16  H    0.202494   0.000199
    17  H    0.124013   0.000767
    18  C   -0.450583   0.002606
    19  H    0.402111  -0.002674
    20  O   -0.371475   0.020239
    21  C    0.642897  -0.002832
    22  N   -0.659243   0.066163
    23  H    0.402565  -0.003069
    24  O   -0.347001  -0.000517
    25  H    0.202702   0.000065
    26  H    0.416656   0.000699
    27  Cu   0.034497   0.749027
    28  Cl  -0.246497   0.105142
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.023104   0.002013
     2  C    0.200926  -0.002426
     6  C    0.556570  -0.003970
     7  O   -0.409265   0.000254
     8  O    0.047142  -0.000069
    10  N    0.137225   0.070777
    15  C    0.091161  -0.002395
    18  C    0.078627   0.003636
    20  O   -0.371475   0.020239
    21  C    0.642897  -0.002832
    22  N    0.145433   0.060420
    24  O    0.069655   0.000182
    27  Cu   0.034497   0.749027
    28  Cl  -0.246497   0.105142
 APT charges:
               1
     1  C    0.017175
     2  C    0.210764
     3  H    0.003378
     4  H    0.034922
     5  H    0.016752
     6  C    1.251618
     7  O   -0.925024
     8  O   -0.773355
     9  H    0.365001
    10  N   -0.527393
    11  H    0.049717
    12  H    0.212395
    13  H    0.191782
    14  H    0.022070
    15  C    0.233277
    16  H    0.041686
    17  H    0.006898
    18  C    0.013563
    19  H    0.214682
    20  O   -0.973545
    21  C    1.301473
    22  N   -0.539176
    23  H    0.223012
    24  O   -0.790304
    25  H    0.027662
    26  H    0.377149
    27  Cu   1.376293
    28  Cl  -0.662470
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.072228
     2  C    0.260480
     6  C    1.251618
     7  O   -0.925024
     8  O   -0.408354
    10  N   -0.123217
    15  C    0.255347
    18  C    0.089809
    20  O   -0.973545
    21  C    1.301473
    22  N   -0.101483
    24  O   -0.413155
    27  Cu   1.376293
    28  Cl  -0.662470
 Electronic spatial extent (au):  <R**2>=           3986.3547
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.6714    Y=              4.2534    Z=             -0.6334  Tot=              5.0625
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -18.0397   YY=           -103.2501   ZZ=            -89.4070
   XY=             -8.7026   XZ=              9.5002   YZ=             -1.5092
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             52.1926   YY=            -33.0178   ZZ=            -19.1748
   XY=             -8.7026   XZ=              9.5002   YZ=             -1.5092
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             38.0644  YYY=             27.7230  ZZZ=            -15.1870  XYY=             14.9071
  XXY=             55.1920  XXZ=             10.4197  XZZ=             -2.1442  YZZ=            -10.2000
  YYZ=             -0.0302  XYZ=             -2.2818
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2040.6649 YYYY=          -1161.4456 ZZZZ=           -627.2449 XXXY=              2.5858
 XXXZ=            -79.0872 YYYX=            -40.9334 YYYZ=             -6.0499 ZZZX=             36.6577
 ZZZY=             -1.3693 XXYY=           -614.8918 XXZZ=           -566.2203 YYZZ=           -295.1494
 XXYZ=             12.7938 YYXZ=              6.1978 ZZXY=            -12.1506
 N-N= 1.572297662195D+03 E-N=-9.652649546828D+03  KE= 2.739250622818D+03
  Exact polarizability: 150.108   2.394 115.541   5.278  -2.058 104.794
 Approx polarizability: 154.249   4.097 133.720   1.843  -1.773 125.935
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00219       2.46450       0.87940       0.82207
     2  C(13)             -0.00227      -2.54906      -0.90957      -0.85027
     3  H(1)               0.00044       1.95036       0.69594       0.65057
     4  H(1)               0.00007       0.29706       0.10600       0.09909
     5  H(1)              -0.00002      -0.10991      -0.03922      -0.03666
     6  C(13)             -0.00006      -0.06885      -0.02457      -0.02296
     7  O(17)              0.00141      -0.85454      -0.30492      -0.28504
     8  O(17)             -0.00018       0.10848       0.03871       0.03619
     9  H(1)               0.00002       0.10636       0.03795       0.03548
    10  N(14)              0.07618      24.61501       8.78325       8.21068
    11  H(1)               0.00007       0.32508       0.11600       0.10844
    12  H(1)              -0.00155      -6.91075      -2.46593      -2.30518
    13  H(1)              -0.00079      -3.52072      -1.25628      -1.17439
    14  H(1)              -0.00004      -0.17667      -0.06304      -0.05893
    15  C(13)             -0.00206      -2.31274      -0.82524      -0.77145
    16  H(1)               0.00015       0.68059       0.24285       0.22702
    17  H(1)               0.00047       2.11170       0.75351       0.70439
    18  C(13)              0.00152       1.70379       0.60796       0.56832
    19  H(1)              -0.00127      -5.65554      -2.01804      -1.88648
    20  O(17)              0.04869     -29.51453     -10.53152      -9.84499
    21  C(13)             -0.00189      -2.13010      -0.76007      -0.71052
    22  N(14)              0.07350      23.74692       8.47349       7.92112
    23  H(1)              -0.00151      -6.76539      -2.41406      -2.25669
    24  O(17)              0.00326      -1.97449      -0.70455      -0.65862
    25  H(1)              -0.00004      -0.16793      -0.05992      -0.05602
    26  H(1)               0.00035       1.58666       0.56616       0.52925
    27  Cu(63)            -0.03329     -39.48885     -14.09060     -13.17206
    28  Cl(35)             0.03851      16.88362       6.02449       5.63177
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.004066     -0.001035     -0.003032
     2   Atom        0.009341     -0.004355     -0.004986
     3   Atom        0.001878     -0.000797     -0.001081
     4   Atom        0.002549     -0.001480     -0.001069
     5   Atom        0.001125      0.000549     -0.001674
     6   Atom        0.002935     -0.002612     -0.000322
     7   Atom       -0.003569     -0.002308      0.005876
     8   Atom        0.001380     -0.001271     -0.000109
     9   Atom        0.001083     -0.000576     -0.000507
    10   Atom        0.078715     -0.049828     -0.028888
    11   Atom        0.008374     -0.004333     -0.004041
    12   Atom        0.003115     -0.006030      0.002914
    13   Atom       -0.001569      0.003832     -0.002262
    14   Atom        0.006679     -0.003652     -0.003027
    15   Atom        0.008743     -0.003312     -0.005431
    16   Atom        0.001963     -0.001646     -0.000316
    17   Atom        0.001895     -0.000928     -0.000967
    18   Atom        0.002868     -0.000886     -0.001982
    19   Atom       -0.002393     -0.012384      0.014778
    20   Atom        0.001814      0.017521     -0.019334
    21   Atom        0.008357     -0.004517     -0.003840
    22   Atom        0.068746     -0.074474      0.005728
    23   Atom        0.001710      0.005907     -0.007616
    24   Atom        0.004658     -0.001133     -0.003525
    25   Atom        0.000959     -0.000474     -0.000485
    26   Atom        0.001685     -0.000360     -0.001325
    27   Atom        1.403003      0.370262     -1.773265
    28   Atom       -0.228451      0.531794     -0.303343
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003823      0.000558     -0.000154
     2   Atom       -0.005276     -0.001667      0.000549
     3   Atom       -0.001127     -0.000343      0.000007
     4   Atom       -0.001131      0.001518     -0.000327
     5   Atom       -0.002373      0.000454     -0.000431
     6   Atom       -0.005618     -0.004120      0.004591
     7   Atom       -0.009609     -0.014334      0.013433
     8   Atom       -0.001954     -0.001710      0.001559
     9   Atom       -0.001336     -0.001301      0.000737
    10   Atom       -0.069674      0.091720     -0.039454
    11   Atom        0.000304     -0.002089     -0.000605
    12   Atom        0.002451      0.016176      0.006086
    13   Atom       -0.004651      0.007262     -0.014240
    14   Atom       -0.000784     -0.001188     -0.000035
    15   Atom        0.005054      0.000752     -0.002412
    16   Atom        0.000321      0.002295     -0.000020
    17   Atom        0.001105      0.000582      0.000204
    18   Atom        0.003177      0.002933      0.001327
    19   Atom       -0.001252      0.009652      0.004431
    20   Atom        0.076534     -0.060271     -0.055407
    21   Atom        0.006665      0.003254     -0.007863
    22   Atom       -0.017404      0.111871     -0.012664
    23   Atom       -0.011088      0.010283     -0.007536
    24   Atom        0.005923      0.000985     -0.002249
    25   Atom        0.001836      0.002035      0.001461
    26   Atom        0.001740     -0.000468     -0.000436
    27   Atom        0.496679      2.402696     -1.924720
    28   Atom        0.259837     -0.019376     -0.057509
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0032    -0.429    -0.153    -0.143 -0.3790 -0.6201  0.6869
     1 C(13)  Bbb    -0.0029    -0.395    -0.141    -0.132  0.2848  0.6281  0.7242
              Bcc     0.0061     0.825     0.294     0.275  0.8805 -0.4701  0.0615
 
              Baa    -0.0062    -0.826    -0.295    -0.275  0.3240  0.9459  0.0174
     2 C(13)  Bbb    -0.0052    -0.694    -0.248    -0.232  0.0956 -0.0510  0.9941
              Bcc     0.0113     1.520     0.542     0.507  0.9412 -0.3204 -0.1070
 
              Baa    -0.0013    -0.684    -0.244    -0.228  0.3338  0.7695  0.5445
     3 H(1)   Bbb    -0.0010    -0.555    -0.198    -0.185 -0.1112 -0.5414  0.8334
              Bcc     0.0023     1.238     0.442     0.413  0.9361 -0.3387 -0.0952
 
              Baa    -0.0018    -0.959    -0.342    -0.320  0.3384  0.8899 -0.3060
     4 H(1)   Bbb    -0.0016    -0.847    -0.302    -0.283 -0.2209  0.3912  0.8934
              Bcc     0.0034     1.806     0.645     0.603  0.9147 -0.2347  0.3290
 
              Baa    -0.0018    -0.936    -0.334    -0.312 -0.0217  0.1623  0.9865
     5 H(1)   Bbb    -0.0016    -0.828    -0.295    -0.276  0.6698  0.7349 -0.1061
              Bcc     0.0033     1.764     0.629     0.588  0.7422 -0.6584  0.1246
 
              Baa    -0.0069    -0.921    -0.329    -0.307  0.3247  0.8581 -0.3977
     6 C(13)  Bbb    -0.0030    -0.409    -0.146    -0.137  0.6340  0.1145  0.7648
              Bcc     0.0099     1.331     0.475     0.444  0.7019 -0.5005 -0.5069
 
              Baa    -0.0139     1.009     0.360     0.336  0.7988 -0.0339  0.6007
     7 O(17)  Bbb    -0.0120     0.866     0.309     0.289  0.3271  0.8624 -0.3864
              Bcc     0.0259    -1.875    -0.669    -0.625 -0.5050  0.5051  0.6999
 
              Baa    -0.0025     0.184     0.066     0.061  0.2794  0.8855 -0.3714
     8 O(17)  Bbb    -0.0012     0.087     0.031     0.029  0.6153  0.1318  0.7772
              Bcc     0.0037    -0.271    -0.097    -0.090  0.7371 -0.4456 -0.5080
 
              Baa    -0.0013    -0.705    -0.251    -0.235  0.4347  0.8933 -0.1142
     9 H(1)   Bbb    -0.0012    -0.659    -0.235    -0.220  0.4419 -0.1011  0.8913
              Bcc     0.0026     1.364     0.487     0.455  0.7847 -0.4380 -0.4387
 
              Baa    -0.0815    -3.144    -1.122    -1.049 -0.5593 -0.2429  0.7926
    10 N(14)  Bbb    -0.0801    -3.088    -1.102    -1.030  0.1679  0.9031  0.3953
              Bcc     0.1616     6.232     2.224     2.079  0.8118 -0.3542  0.4643
 
              Baa    -0.0049    -2.621    -0.935    -0.874  0.0963  0.6942  0.7133
    11 H(1)   Bbb    -0.0038    -2.036    -0.727    -0.679 -0.1347  0.7192 -0.6816
              Bcc     0.0087     4.657     1.662     1.553  0.9862  0.0305 -0.1628
 
              Baa    -0.0141    -7.533    -2.688    -2.513 -0.6154 -0.3463  0.7081
    12 H(1)   Bbb    -0.0064    -3.441    -1.228    -1.148 -0.3998  0.9113  0.0983
              Bcc     0.0206    10.974     3.916     3.661  0.6794  0.2226  0.6992
 
              Baa    -0.0145    -7.722    -2.755    -2.576 -0.2469  0.5552  0.7943
    13 H(1)   Bbb    -0.0042    -2.250    -0.803    -0.751  0.8923  0.4499 -0.0371
              Bcc     0.0187     9.972     3.558     3.326 -0.3780  0.6995 -0.6064
 
              Baa    -0.0037    -1.994    -0.712    -0.665  0.0972  0.9729  0.2100
    14 H(1)   Bbb    -0.0031    -1.676    -0.598    -0.559  0.0999 -0.2195  0.9705
              Bcc     0.0069     3.670     1.310     1.224  0.9902 -0.0733 -0.1185
 
              Baa    -0.0078    -1.049    -0.374    -0.350 -0.2305  0.6473  0.7265
    15 C(13)  Bbb    -0.0028    -0.371    -0.132    -0.124  0.2541 -0.6807  0.6871
              Bcc     0.0106     1.420     0.507     0.474  0.9393  0.3430 -0.0075
 
              Baa    -0.0019    -1.008    -0.360    -0.336 -0.4361  0.6283  0.6442
    16 H(1)   Bbb    -0.0015    -0.805    -0.287    -0.269  0.2961  0.7762 -0.5566
              Bcc     0.0034     1.813     0.647     0.605  0.8498  0.0520  0.5246
 
              Baa    -0.0013    -0.699    -0.249    -0.233 -0.3238  0.9460 -0.0141
    17 H(1)   Bbb    -0.0011    -0.576    -0.206    -0.192 -0.1756 -0.0454  0.9834
              Bcc     0.0024     1.275     0.455     0.425  0.9297  0.3209  0.1808
 
              Baa    -0.0034    -0.455    -0.162    -0.152 -0.4838  0.1576  0.8609
    18 C(13)  Bbb    -0.0026    -0.347    -0.124    -0.116 -0.3270  0.8799 -0.3449
              Bcc     0.0060     0.802     0.286     0.267  0.8118  0.4483  0.3741
 
              Baa    -0.0140    -7.453    -2.659    -2.486  0.3029  0.9213 -0.2437
    19 H(1)   Bbb    -0.0055    -2.954    -1.054    -0.985  0.8671 -0.3726 -0.3307
              Bcc     0.0195    10.407     3.713     3.471  0.3955  0.1112  0.9117
 
              Baa    -0.0724     5.239     1.870     1.748  0.7762 -0.3293  0.5377
    20 O(17)  Bbb    -0.0585     4.233     1.511     1.412 -0.1867  0.6944  0.6949
              Bcc     0.1309    -9.473    -3.380    -3.160  0.6022  0.6398 -0.4775
 
              Baa    -0.0143    -1.916    -0.684    -0.639 -0.3011  0.7143  0.6318
    21 C(13)  Bbb     0.0031     0.415     0.148     0.139  0.2536 -0.5787  0.7751
              Bcc     0.0112     1.501     0.536     0.501  0.9192  0.3936 -0.0069
 
              Baa    -0.0791    -3.049    -1.088    -1.017 -0.6077 -0.1569  0.7785
    22 N(14)  Bbb    -0.0764    -2.947    -1.052    -0.983 -0.0218  0.9832  0.1812
              Bcc     0.1555     5.996     2.140     2.000  0.7938 -0.0932  0.6009
 
              Baa    -0.0143    -7.605    -2.714    -2.537 -0.5282  0.0268  0.8487
    23 H(1)   Bbb    -0.0063    -3.376    -1.205    -1.126  0.5833  0.7378  0.3397
              Bcc     0.0206    10.981     3.918     3.663 -0.6171  0.6744 -0.4053
 
              Baa    -0.0067     0.485     0.173     0.162 -0.4077  0.6803  0.6091
    24 O(17)  Bbb    -0.0017     0.121     0.043     0.040  0.3464 -0.5019  0.7925
              Bcc     0.0084    -0.605    -0.216    -0.202  0.8448  0.5341 -0.0310
 
              Baa    -0.0020    -1.062    -0.379    -0.354 -0.3100 -0.4376  0.8440
    25 H(1)   Bbb    -0.0017    -0.917    -0.327    -0.306 -0.6370  0.7546  0.1573
              Bcc     0.0037     1.979     0.706     0.660  0.7058  0.4889  0.5127
 
              Baa    -0.0015    -0.819    -0.292    -0.273 -0.2112  0.5989  0.7725
    26 H(1)   Bbb    -0.0012    -0.662    -0.236    -0.221 -0.4729  0.6291 -0.6169
              Bcc     0.0028     1.481     0.528     0.494  0.8554  0.4956 -0.1504
 
              Baa    -3.9372  -557.440  -198.908  -185.942 -0.4055  0.4115  0.8162
    27 Cu(63) Bbb     1.1184   158.347    56.502    52.819  0.4234  0.8759 -0.2312
              Bcc     2.8188   399.093   142.406   133.123  0.8101 -0.2518  0.5294
 
              Baa    -0.3097   -16.211    -5.785    -5.407  0.8165 -0.2155  0.5356
    28 Cl(35) Bbb    -0.3064   -16.035    -5.722    -5.349 -0.4964  0.2117  0.8419
              Bcc     0.6161    32.246    11.506    10.756  0.2948  0.9533 -0.0658
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul 22 21:26:29 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.05100740D+00 1.67341224D+00-2.49206337D-01
 Polarizability= 1.50108303D+02 2.39426774D+00 1.15541080D+02
                 5.27828566D+00-2.05837083D+00 1.04793647D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.5824    0.0085    0.0092    0.0100    1.2271    3.0222
 Low frequencies ---   20.9193   33.7022   42.4653
 Diagonal vibrational polarizability:
      194.8394007     182.0091224     190.5681609
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     20.9158                33.7012                42.4651
 Red. masses --      3.7146                 6.3693                 8.0772
 Frc consts  --      0.0010                 0.0043                 0.0086
 IR Inten    --      0.8952                 0.6481                10.6272
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.06   0.06    -0.01  -0.04  -0.01     0.10   0.09  -0.09
     2   6     0.03   0.03   0.03     0.00   0.01   0.03     0.03   0.00  -0.09
     3   1     0.06   0.08   0.09     0.01   0.02   0.01     0.08   0.11  -0.11
     4   1     0.00   0.06   0.08    -0.04  -0.13   0.05     0.10   0.16  -0.12
     5   1     0.06   0.05   0.05    -0.02  -0.06  -0.12     0.16   0.09  -0.02
     6   6     0.09   0.02   0.01     0.05   0.11  -0.04     0.01  -0.07  -0.04
     7   8     0.09  -0.01  -0.02     0.04  -0.01  -0.02     0.02   0.01  -0.06
     8   8     0.13   0.04   0.03     0.11   0.33  -0.12    -0.03  -0.22   0.02
     9   1     0.12   0.06   0.06     0.12   0.42  -0.14    -0.03  -0.28   0.03
    10   7    -0.01  -0.01   0.00    -0.03  -0.10   0.02     0.05   0.00  -0.07
    11   1     0.01   0.04   0.05     0.00   0.04   0.14    -0.02   0.01  -0.15
    12   1    -0.05   0.00   0.01    -0.06  -0.15   0.09     0.04   0.04  -0.10
    13   1     0.00  -0.02  -0.01    -0.03  -0.15  -0.06     0.09   0.02  -0.03
    14   1     0.16   0.14   0.13    -0.08   0.04  -0.16     0.01   0.06  -0.20
    15   6    -0.01   0.06   0.05    -0.02  -0.01  -0.05     0.04  -0.01  -0.09
    16   1    -0.19   0.24   0.19     0.11  -0.20  -0.16     0.13  -0.19  -0.17
    17   1    -0.25   0.34   0.27     0.07  -0.13  -0.10     0.08  -0.08  -0.08
    18   6    -0.23   0.19   0.16     0.08  -0.13  -0.07     0.09  -0.12  -0.08
    19   1    -0.03  -0.22  -0.04     0.03  -0.06  -0.02     0.08  -0.14  -0.09
    20   8     0.00  -0.06  -0.05    -0.08   0.04   0.06    -0.02   0.01  -0.01
    21   6    -0.02   0.00   0.00    -0.08   0.08   0.07    -0.03   0.08   0.03
    22   7     0.02  -0.08  -0.07     0.02  -0.04  -0.03     0.07  -0.08  -0.11
    23   1     0.08  -0.08  -0.19     0.04  -0.04  -0.05     0.10  -0.08  -0.18
    24   8    -0.04   0.03   0.01    -0.15   0.21   0.18    -0.11   0.23   0.16
    25   1    -0.41   0.11   0.10     0.15  -0.16   0.04     0.12  -0.17   0.03
    26   1    -0.05   0.08   0.04    -0.15   0.24   0.19    -0.12   0.28   0.19
    27  29     0.01  -0.05  -0.05    -0.01  -0.06   0.01     0.03  -0.03  -0.05
    28  17    -0.05  -0.02   0.01     0.05  -0.09  -0.04    -0.15   0.08   0.26
                      4                      5                      6
                      A                      A                      A
 Frequencies --     52.8239                72.6515               107.2994
 Red. masses --      3.9811                 3.7167                 5.2858
 Frc consts  --      0.0065                 0.0116                 0.0359
 IR Inten    --      5.1427                18.5905                18.0143
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.16   0.30  -0.11    -0.01  -0.05  -0.06    -0.03   0.08  -0.01
     2   6    -0.01   0.10  -0.05     0.00  -0.01  -0.02    -0.08   0.01   0.02
     3   1     0.12   0.44  -0.17    -0.04  -0.10  -0.10     0.00   0.22   0.02
     4   1     0.16   0.39  -0.15     0.05  -0.06  -0.08    -0.09   0.05   0.03
     5   1     0.36   0.26  -0.05    -0.05  -0.04  -0.04     0.07   0.04  -0.08
     6   6    -0.02  -0.02   0.01    -0.05  -0.01   0.01    -0.03   0.06  -0.03
     7   8    -0.03  -0.08   0.05    -0.08  -0.09   0.10     0.00   0.20  -0.14
     8   8    -0.03  -0.05   0.02    -0.08   0.08  -0.07    -0.02  -0.07   0.06
     9   1    -0.03  -0.01   0.00    -0.06   0.15  -0.15    -0.05  -0.18   0.15
    10   7     0.01  -0.03   0.01     0.05   0.04   0.02    -0.11  -0.11   0.01
    11   1    -0.19   0.15  -0.10     0.03  -0.02  -0.04    -0.16   0.06   0.07
    12   1     0.00  -0.05   0.04     0.09   0.05  -0.01    -0.13  -0.20   0.12
    13   1     0.09  -0.08  -0.03     0.06   0.06   0.06    -0.16  -0.17  -0.11
    14   1    -0.02   0.03  -0.02     0.19   0.08  -0.09     0.06  -0.01  -0.04
    15   6    -0.01   0.04  -0.02     0.08  -0.02  -0.08    -0.01  -0.07  -0.04
    16   1     0.04   0.10  -0.05     0.05   0.02  -0.05    -0.09  -0.16   0.01
    17   1    -0.01   0.08  -0.09    -0.11   0.22   0.07    -0.11  -0.01   0.17
    18   6     0.01   0.08  -0.06    -0.05   0.03   0.00    -0.10  -0.11   0.07
    19   1     0.03   0.06   0.03     0.22  -0.43  -0.04     0.06  -0.33  -0.04
    20   8    -0.07  -0.01   0.02    -0.03   0.09   0.12     0.02   0.05   0.01
    21   6    -0.06   0.01  -0.02     0.01   0.01  -0.01     0.02  -0.01   0.01
    22   7     0.01   0.03   0.03     0.13  -0.18  -0.15    -0.01  -0.13  -0.13
    23   1     0.04   0.04   0.06     0.14  -0.20  -0.43    -0.07  -0.16  -0.36
    24   8    -0.08   0.00  -0.07     0.01  -0.03  -0.09     0.07  -0.03   0.04
    25   1     0.01   0.08  -0.06    -0.20  -0.10   0.05    -0.19  -0.20   0.11
    26   1    -0.07   0.02  -0.11     0.05  -0.09  -0.21     0.07  -0.09   0.03
    27  29    -0.01  -0.04   0.05     0.02   0.02   0.06    -0.04   0.06   0.00
    28  17     0.07  -0.08  -0.02    -0.03   0.02   0.01     0.19  -0.04   0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --    124.5300               138.5941               157.1001
 Red. masses --      9.5750                 7.9061                 3.6982
 Frc consts  --      0.0875                 0.0895                 0.0538
 IR Inten    --     13.1075                 4.7887                 5.7652
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.10  -0.07     0.05  -0.01   0.01    -0.04  -0.04   0.02
     2   6     0.08  -0.01   0.00     0.04  -0.06  -0.02     0.07   0.07  -0.03
     3   1     0.06  -0.04  -0.06     0.09   0.08   0.06    -0.06  -0.26   0.00
     4   1     0.05  -0.21  -0.01    -0.03  -0.04   0.05     0.06   0.02  -0.04
     5   1     0.02  -0.12  -0.18     0.11  -0.05  -0.06    -0.20   0.04   0.15
     6   6     0.05   0.12  -0.05     0.11  -0.05  -0.06     0.01   0.06   0.00
     7   8     0.09   0.44  -0.18     0.12  -0.03  -0.12     0.01   0.10   0.02
     8   8    -0.02  -0.15   0.06     0.16  -0.06  -0.01    -0.04   0.00   0.00
     9   1    -0.05  -0.41   0.16     0.14  -0.07   0.05    -0.03  -0.04  -0.03
    10   7     0.10  -0.02   0.04    -0.03  -0.13  -0.08     0.11   0.25  -0.02
    11   1     0.12  -0.01   0.06     0.00  -0.03   0.02     0.18   0.01  -0.10
    12   1     0.12  -0.01   0.03    -0.05  -0.21   0.02     0.07   0.50  -0.27
    13   1     0.15  -0.02   0.07    -0.07  -0.18  -0.17     0.26   0.39   0.26
    14   1     0.06   0.04  -0.04    -0.10   0.03   0.00    -0.07  -0.02  -0.01
    15   6     0.04   0.01  -0.02    -0.05   0.04   0.03    -0.05  -0.02   0.00
    16   1     0.13   0.09  -0.07     0.02  -0.04  -0.03    -0.01  -0.04  -0.03
    17   1    -0.02   0.14  -0.09    -0.02   0.01  -0.01    -0.05  -0.01  -0.02
    18   6     0.04   0.07  -0.05     0.00  -0.01   0.02    -0.04  -0.03  -0.01
    19   1     0.19  -0.16   0.09    -0.14   0.18  -0.02    -0.08   0.02  -0.01
    20   8    -0.06  -0.07   0.04    -0.14   0.35   0.36    -0.09   0.02   0.07
    21   6    -0.05  -0.02   0.00    -0.05   0.10   0.10    -0.07  -0.02   0.02
    22   7     0.09  -0.07   0.04    -0.06   0.06   0.05    -0.04  -0.02   0.02
    23   1     0.14  -0.07  -0.06    -0.02   0.08   0.19    -0.03  -0.02   0.06
    24   8    -0.12   0.03  -0.03     0.05  -0.13  -0.14    -0.07  -0.05  -0.03
    25   1     0.00   0.03  -0.03     0.03  -0.03   0.07    -0.04  -0.04   0.01
    26   1    -0.10   0.08  -0.07     0.12  -0.33  -0.34    -0.06  -0.06  -0.08
    27  29     0.01  -0.03   0.15    -0.01  -0.02  -0.04     0.00  -0.05  -0.05
    28  17    -0.14  -0.02  -0.18    -0.07   0.01   0.02     0.10  -0.05   0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --    185.1871               205.3658               217.9306
 Red. masses --      9.0321                 4.3905                 7.4019
 Frc consts  --      0.1825                 0.1091                 0.2071
 IR Inten    --     13.7597                 4.9785                12.4190
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.09  -0.02     0.18  -0.08  -0.11    -0.02  -0.01   0.00
     2   6     0.15  -0.04  -0.10     0.10  -0.04   0.10     0.00   0.02  -0.01
     3   1     0.10  -0.20   0.00     0.16   0.18  -0.16    -0.05  -0.14  -0.03
     4   1     0.10  -0.08  -0.04     0.18  -0.28  -0.01     0.05   0.04  -0.06
     5   1     0.00  -0.06   0.02     0.29  -0.17  -0.35    -0.10   0.03   0.10
     6   6     0.16  -0.10  -0.07     0.01   0.04   0.11    -0.01   0.01  -0.01
     7   8     0.16  -0.19  -0.02     0.00   0.09   0.19     0.00   0.02  -0.03
     8   8     0.21  -0.08  -0.06    -0.09   0.02   0.04     0.01  -0.01   0.01
     9   1     0.22   0.02  -0.07    -0.07  -0.04  -0.03     0.00   0.00   0.02
    10   7     0.14   0.06  -0.12     0.11  -0.09   0.12     0.05   0.08   0.02
    11   1     0.22  -0.08  -0.13     0.08  -0.01   0.14     0.04   0.00  -0.05
    12   1     0.20   0.06  -0.15     0.10  -0.15   0.18     0.02   0.23  -0.13
    13   1     0.16   0.08  -0.07     0.06  -0.13   0.05     0.18   0.15   0.18
    14   1    -0.16  -0.05  -0.05    -0.13  -0.02  -0.05     0.05   0.06  -0.05
    15   6    -0.15  -0.04  -0.05    -0.10   0.00  -0.05     0.04   0.08  -0.09
    16   1    -0.20  -0.12  -0.04    -0.20  -0.13  -0.01    -0.31   0.08   0.16
    17   1    -0.14  -0.09   0.02    -0.07  -0.13   0.07     0.15  -0.24   0.07
    18   6    -0.16  -0.09  -0.03    -0.12  -0.09   0.00    -0.02   0.04  -0.02
    19   1    -0.02  -0.12   0.05    -0.16   0.10  -0.08    -0.01   0.12  -0.14
    20   8    -0.06  -0.02  -0.15    -0.03   0.08  -0.08     0.16   0.21  -0.08
    21   6    -0.10  -0.02  -0.06    -0.04   0.04  -0.05     0.14   0.13  -0.07
    22   7    -0.14  -0.01  -0.02    -0.13   0.04  -0.05    -0.02   0.10  -0.13
    23   1    -0.23  -0.04  -0.17    -0.13   0.04   0.02     0.02   0.11  -0.07
    24   8    -0.07   0.01   0.03     0.02   0.00  -0.01     0.28   0.10   0.04
    25   1    -0.16  -0.10  -0.02    -0.10  -0.08   0.00     0.06   0.25  -0.23
    26   1    -0.10   0.00   0.09     0.01  -0.04   0.03     0.25  -0.03   0.10
    27  29    -0.09   0.13   0.15     0.03   0.00  -0.05    -0.11  -0.08   0.06
    28  17     0.06   0.03   0.01    -0.02  -0.01   0.00    -0.07  -0.19   0.03
                     13                     14                     15
                      A                      A                      A
 Frequencies --    235.6638               237.0506               294.5327
 Red. masses --      1.3450                 1.3589                 5.5445
 Frc consts  --      0.0440                 0.0450                 0.2834
 IR Inten    --      0.8740                 7.7834                17.3628
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.03   0.07     0.03   0.02   0.05     0.13  -0.07  -0.05
     2   6     0.01  -0.04   0.01     0.01  -0.03   0.01     0.09  -0.03   0.04
     3   1    -0.10  -0.33  -0.08    -0.07  -0.25  -0.07     0.02  -0.17  -0.20
     4   1     0.26   0.32  -0.17     0.21   0.25  -0.13     0.33  -0.03  -0.15
     5   1    -0.06   0.15   0.49    -0.03   0.11   0.38     0.11  -0.04   0.06
     6   6     0.00  -0.01   0.00     0.00  -0.01   0.00     0.06   0.01   0.05
     7   8     0.00   0.03   0.00     0.00   0.03   0.01     0.05   0.04   0.12
     8   8    -0.03   0.02  -0.05    -0.02   0.01  -0.04    -0.01  -0.01   0.00
     9   1    -0.03  -0.04  -0.06    -0.02  -0.03  -0.05     0.00  -0.04  -0.06
    10   7     0.01  -0.04   0.00     0.00  -0.04   0.00     0.03  -0.04  -0.02
    11   1    -0.01  -0.04  -0.01     0.00  -0.03   0.00     0.11  -0.03   0.07
    12   1     0.01  -0.06   0.02     0.01  -0.08   0.04     0.00  -0.08   0.04
    13   1    -0.01  -0.05  -0.02    -0.03  -0.06  -0.03    -0.02  -0.06  -0.07
    14   1    -0.03   0.04  -0.02     0.00  -0.05   0.00     0.12  -0.01   0.07
    15   6    -0.01   0.03   0.01    -0.01  -0.04  -0.02     0.09  -0.02   0.05
    16   1     0.22  -0.17  -0.18    -0.33   0.18   0.23     0.48   0.22  -0.13
    17   1    -0.13   0.23   0.06     0.15  -0.33  -0.06    -0.05   0.39  -0.23
    18   6     0.00  -0.06   0.04    -0.03   0.05  -0.06     0.14   0.14  -0.06
    19   1    -0.02   0.05   0.00     0.00  -0.05   0.00     0.07  -0.10   0.03
    20   8     0.01   0.00  -0.04    -0.02   0.02   0.03     0.04  -0.08   0.09
    21   6     0.00   0.03  -0.01    -0.01  -0.03   0.00     0.05  -0.06   0.06
    22   7    -0.01   0.03   0.00    -0.01  -0.04  -0.01     0.07  -0.03   0.01
    23   1    -0.01   0.04   0.02    -0.02  -0.04  -0.03     0.04  -0.04  -0.06
    24   8     0.01   0.01  -0.04    -0.01  -0.01   0.05     0.00  -0.03   0.07
    25   1    -0.10  -0.30   0.29     0.09   0.35  -0.36     0.06   0.01   0.05
    26   1     0.00   0.03  -0.02     0.00  -0.05   0.04     0.02  -0.03   0.02
    27  29     0.01   0.00   0.01     0.02   0.01   0.00    -0.18   0.05  -0.09
    28  17    -0.01  -0.01   0.00     0.00   0.01   0.00     0.02  -0.02   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    310.0417               317.9174               354.8330
 Red. masses --      2.3735                 2.2327                 3.5916
 Frc consts  --      0.1344                 0.1330                 0.2664
 IR Inten    --      6.7784                 7.9830                33.9534
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01  -0.01     0.04   0.05   0.20    -0.13   0.01   0.00
     2   6     0.02   0.00   0.00     0.06  -0.06  -0.01     0.07   0.20  -0.06
     3   1     0.00  -0.04  -0.04     0.27   0.38   0.47    -0.09  -0.23   0.07
     4   1     0.06  -0.01  -0.03    -0.39  -0.03   0.41    -0.10  -0.08   0.03
     5   1     0.01  -0.01   0.01     0.20  -0.05  -0.08    -0.41   0.09  -0.02
     6   6     0.01   0.00   0.01     0.02  -0.04  -0.03     0.07   0.13  -0.02
     7   8     0.01   0.00   0.02     0.01   0.05   0.05     0.04   0.00   0.13
     8   8     0.00   0.00   0.00    -0.10  -0.01  -0.15    -0.04  -0.09   0.02
     9   1     0.01   0.00  -0.01    -0.07  -0.13  -0.24     0.02   0.14  -0.19
    10   7     0.00   0.00  -0.01     0.02   0.00  -0.06    -0.02  -0.04  -0.12
    11   1     0.02   0.00   0.01     0.06  -0.07  -0.04     0.09   0.23   0.08
    12   1     0.00  -0.02   0.01     0.03   0.01  -0.08    -0.05  -0.34   0.21
    13   1    -0.01  -0.01  -0.02     0.01   0.02  -0.03    -0.11  -0.24  -0.47
    14   1     0.07   0.11   0.03     0.01   0.00   0.00    -0.01  -0.01   0.01
    15   6     0.05   0.08   0.06     0.01   0.00   0.00     0.00   0.00   0.01
    16   1    -0.38  -0.17   0.29     0.00   0.00   0.00     0.02   0.01  -0.01
    17   1     0.30  -0.51   0.28     0.01   0.00   0.00     0.00   0.01  -0.02
    18   6     0.06  -0.10   0.17     0.01   0.00   0.00     0.00   0.01  -0.01
    19   1     0.02  -0.07  -0.01     0.01  -0.01   0.00     0.00  -0.03   0.02
    20   8     0.01  -0.07   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    21   6     0.01   0.05   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    22   7     0.04   0.02  -0.04     0.00   0.00   0.00    -0.01  -0.01   0.01
    23   1     0.07   0.02  -0.11     0.00   0.00  -0.01    -0.03  -0.01  -0.02
    24   8    -0.08   0.04  -0.16     0.00   0.00   0.00    -0.01   0.00   0.00
    25   1     0.26   0.14   0.01     0.01   0.00   0.00     0.01   0.01   0.00
    26   1    -0.07   0.21  -0.16     0.00   0.01   0.00    -0.01   0.01  -0.01
    27  29    -0.04   0.01  -0.01    -0.01   0.00   0.00     0.05   0.05   0.00
    28  17     0.00   0.00   0.00     0.00  -0.01   0.00    -0.04  -0.13   0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    361.7317               380.5903               504.5782
 Red. masses --      7.8616                 2.8928                 2.8988
 Frc consts  --      0.6061                 0.2469                 0.4348
 IR Inten    --     32.9697                18.5018                 0.5003
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.01   0.00     0.01   0.00   0.00     0.00   0.00  -0.04
     2   6    -0.08  -0.16   0.04    -0.01  -0.02   0.00    -0.03  -0.01   0.05
     3   1     0.07   0.22  -0.03     0.01   0.02  -0.01    -0.09   0.06  -0.17
     4   1     0.03   0.09  -0.01     0.01   0.01  -0.01     0.13  -0.05  -0.07
     5   1     0.32  -0.06   0.01     0.04  -0.01   0.00     0.06  -0.03  -0.06
     6   6    -0.09  -0.11   0.02    -0.01  -0.01   0.00     0.06  -0.02   0.01
     7   8    -0.06  -0.01  -0.15     0.00   0.00  -0.01     0.06   0.01   0.04
     8   8     0.05   0.10   0.01     0.01   0.01   0.00    -0.01  -0.02  -0.07
     9   1    -0.02  -0.12   0.24     0.00  -0.02   0.03     0.01  -0.13  -0.13
    10   7     0.04   0.08   0.10     0.00   0.01   0.00    -0.11   0.05   0.00
    11   1    -0.08  -0.20  -0.11     0.00  -0.02  -0.01    -0.03   0.00   0.07
    12   1     0.12   0.25  -0.12     0.02   0.01   0.00    -0.14   0.12  -0.06
    13   1     0.01   0.24   0.33    -0.02   0.02   0.01    -0.14   0.10   0.07
    14   1    -0.03   0.04   0.04     0.10  -0.26   0.03     0.08   0.08  -0.15
    15   6    -0.03   0.02   0.07     0.11  -0.15  -0.10     0.07   0.03  -0.10
    16   1     0.12   0.04  -0.01    -0.15   0.02   0.09    -0.26  -0.14   0.02
    17   1     0.04  -0.02  -0.12    -0.12   0.13   0.19     0.09  -0.02   0.34
    18   6     0.07   0.03   0.00    -0.12  -0.04   0.00    -0.03  -0.04   0.04
    19   1     0.02  -0.22   0.11    -0.02   0.46  -0.15     0.23   0.26   0.00
    20   8    -0.03  -0.02  -0.01     0.05  -0.06   0.14    -0.10   0.04  -0.07
    21   6    -0.04  -0.01   0.04     0.11  -0.09  -0.06    -0.09  -0.01  -0.04
    22   7    -0.02  -0.04   0.04    -0.01   0.11  -0.02     0.21   0.04   0.08
    23   1    -0.08  -0.07  -0.19    -0.10   0.12   0.35     0.29   0.07   0.31
    24   8    -0.05  -0.04  -0.01    -0.08   0.12  -0.01     0.02  -0.08   0.08
    25   1     0.16   0.07   0.03    -0.37  -0.12  -0.12    -0.15  -0.10   0.02
    26   1    -0.06   0.03   0.02     0.05   0.04  -0.33    -0.04  -0.21   0.21
    27  29     0.08   0.17  -0.04     0.00   0.03   0.00    -0.01   0.02  -0.01
    28  17    -0.10  -0.27   0.03    -0.01  -0.03   0.00    -0.01  -0.02   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    512.3890               522.6194               536.5340
 Red. masses --      3.0923                 2.3235                 3.2727
 Frc consts  --      0.4783                 0.3739                 0.5551
 IR Inten    --      7.3214                63.4834                19.6145
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.05    -0.02   0.02   0.05     0.03  -0.01   0.01
     2   6     0.07  -0.03  -0.12     0.02   0.05   0.02     0.01  -0.01   0.02
     3   1     0.19  -0.09   0.27     0.04  -0.06   0.13     0.02   0.00   0.00
     4   1    -0.19   0.09   0.08    -0.10   0.00   0.09     0.03   0.00   0.00
     5   1    -0.02   0.02   0.12    -0.10   0.04   0.02     0.06  -0.02   0.01
     6   6    -0.12   0.01   0.02    -0.02   0.05  -0.05    -0.01   0.01   0.00
     7   8    -0.13   0.02  -0.01    -0.02  -0.05  -0.11    -0.01   0.00  -0.02
     8   8     0.03   0.10   0.15    -0.04  -0.08  -0.01    -0.02  -0.02   0.02
     9   1    -0.06  -0.04   0.49     0.09   0.68  -0.40     0.04   0.36  -0.16
    10   7     0.15  -0.06  -0.13     0.13  -0.06   0.18    -0.01   0.00  -0.02
    11   1     0.10  -0.06  -0.20    -0.01   0.08   0.08     0.02  -0.01   0.03
    12   1     0.19  -0.22   0.02     0.17  -0.05   0.16    -0.04   0.03  -0.03
    13   1     0.11  -0.15  -0.29     0.27  -0.09   0.18    -0.02   0.02   0.00
    14   1     0.04   0.04  -0.08     0.04   0.03  -0.03    -0.06  -0.14   0.08
    15   6     0.03   0.02  -0.05     0.03   0.01  -0.02    -0.03  -0.09   0.04
    16   1    -0.13  -0.07   0.01    -0.04  -0.03   0.01    -0.04   0.02   0.06
    17   1     0.04  -0.01   0.17     0.03   0.00   0.08    -0.05  -0.03  -0.02
    18   6    -0.02  -0.02   0.02     0.01   0.00   0.02    -0.04  -0.04   0.00
    19   1     0.14   0.11   0.02     0.00   0.10  -0.06     0.27  -0.28   0.38
    20   8    -0.05   0.02  -0.03    -0.03   0.00  -0.01     0.05   0.12  -0.09
    21   6    -0.05  -0.01  -0.02    -0.03  -0.02   0.00     0.04   0.02  -0.06
    22   7     0.10   0.02   0.04     0.04   0.02  -0.02     0.06  -0.13   0.27
    23   1     0.14   0.03   0.14     0.05   0.03   0.08     0.03  -0.15   0.02
    24   8     0.01  -0.04   0.03    -0.01  -0.03   0.03    -0.02   0.13  -0.06
    25   1    -0.08  -0.05   0.01    -0.01  -0.02   0.02    -0.07  -0.01  -0.07
    26   1    -0.03  -0.09   0.11    -0.02  -0.08   0.05     0.15  -0.11  -0.51
    27  29    -0.02   0.00  -0.01    -0.02   0.02  -0.02    -0.02  -0.01  -0.02
    28  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    547.1408               555.8748               618.8548
 Red. masses --      1.6225                 1.3178                 3.3618
 Frc consts  --      0.2862                 0.2399                 0.7586
 IR Inten    --     57.6732                90.5883                11.0293
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.03   0.01    -0.01   0.00   0.00    -0.17   0.08  -0.08
     2   6     0.00  -0.07   0.01     0.00   0.01   0.00    -0.11  -0.11  -0.12
     3   1     0.04   0.03  -0.04    -0.01   0.00   0.01    -0.09   0.06   0.03
     4   1     0.09   0.04  -0.03    -0.01  -0.01   0.01    -0.30   0.16  -0.07
     5   1     0.20  -0.06   0.04    -0.03   0.01  -0.01    -0.14   0.08  -0.03
     6   6    -0.03   0.00   0.01     0.00   0.00   0.00     0.04  -0.12   0.01
     7   8    -0.02   0.05   0.00     0.00  -0.01  -0.01     0.03   0.14   0.19
     8   8     0.00  -0.03   0.07     0.00   0.00  -0.01     0.12  -0.02  -0.01
     9   1     0.11   0.81  -0.29    -0.01  -0.08   0.01     0.14   0.37  -0.07
    10   7    -0.07   0.04  -0.11     0.01   0.00   0.02     0.05  -0.11   0.02
    11   1     0.05  -0.09   0.00    -0.01   0.02   0.01    -0.23  -0.09  -0.24
    12   1    -0.11   0.06  -0.13     0.02  -0.01   0.03     0.13   0.15  -0.28
    13   1    -0.17   0.08  -0.08     0.02  -0.01   0.01     0.34   0.02   0.34
    14   1     0.00   0.02  -0.02    -0.03  -0.03  -0.05     0.03  -0.03   0.04
    15   6     0.00   0.01  -0.01    -0.01  -0.04  -0.02     0.02  -0.03   0.02
    16   1     0.00   0.00  -0.02    -0.04   0.03   0.00     0.04   0.02   0.03
    17   1     0.00   0.00  -0.01    -0.05   0.00  -0.02     0.01   0.01   0.00
    18   6    -0.01   0.00  -0.01    -0.05  -0.01  -0.04     0.02   0.01   0.02
    19   1    -0.02   0.02  -0.03     0.07  -0.01   0.07    -0.06   0.05  -0.05
    20   8     0.00  -0.02   0.02     0.02   0.02   0.03     0.00   0.04  -0.02
    21   6     0.00   0.00   0.01     0.02   0.02   0.02     0.00  -0.02  -0.01
    22   7    -0.01   0.02  -0.04     0.02  -0.03   0.06     0.00  -0.02  -0.01
    23   1    -0.02   0.02  -0.03     0.02  -0.03   0.06     0.00  -0.01   0.08
    24   8     0.01  -0.02   0.00     0.03  -0.02  -0.08    -0.02   0.00   0.00
    25   1    -0.01   0.00   0.00    -0.11  -0.03  -0.07     0.01   0.01   0.01
    26   1    -0.05   0.12   0.18    -0.24   0.68   0.64    -0.03   0.06   0.04
    27  29     0.01   0.00   0.01    -0.01   0.00  -0.01     0.00   0.01  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    629.6841               659.3090               698.9407
 Red. masses --      1.9851                 2.2295                 1.6090
 Frc consts  --      0.4637                 0.5710                 0.4631
 IR Inten    --     24.2514                 7.8122                49.0842
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.01    -0.02   0.01  -0.01    -0.04   0.02  -0.02
     2   6     0.01   0.00   0.01    -0.02  -0.02  -0.01    -0.03  -0.02   0.00
     3   1     0.01   0.00  -0.01    -0.02   0.03  -0.01    -0.05   0.06  -0.04
     4   1     0.04  -0.01   0.00    -0.03   0.02  -0.01    -0.02   0.00  -0.02
     5   1     0.04  -0.02   0.01     0.00   0.00  -0.01     0.00   0.00  -0.03
     6   6    -0.01   0.01   0.00     0.00  -0.04   0.01     0.00  -0.10   0.04
     7   8    -0.01  -0.01  -0.02     0.01   0.02   0.01     0.02   0.04  -0.01
     8   8    -0.01   0.00   0.00     0.02   0.00  -0.01     0.02   0.00  -0.03
     9   1    -0.01  -0.01   0.01     0.02   0.07  -0.04     0.04   0.09  -0.09
    10   7    -0.01   0.03  -0.01     0.02   0.05   0.03     0.05   0.13   0.05
    11   1     0.03  -0.01   0.01    -0.02  -0.04  -0.07    -0.03  -0.07  -0.15
    12   1     0.03  -0.06   0.08     0.17  -0.16   0.18     0.36  -0.38   0.46
    13   1    -0.10   0.00  -0.10    -0.15  -0.02  -0.15    -0.38  -0.06  -0.42
    14   1     0.09  -0.07   0.12    -0.13   0.17  -0.17     0.03  -0.05   0.05
    15   6     0.04  -0.08   0.06    -0.10   0.08  -0.01     0.02  -0.01   0.00
    16   1     0.17   0.10   0.11    -0.09  -0.04  -0.10     0.01   0.00   0.01
    17   1     0.03   0.04  -0.03    -0.08  -0.07  -0.12     0.02   0.01   0.04
    18   6     0.08   0.03   0.07    -0.08  -0.03  -0.08     0.02   0.01   0.02
    19   1    -0.44   0.34  -0.34    -0.24   0.22  -0.18     0.11  -0.11   0.09
    20   8     0.00   0.12  -0.08     0.04  -0.11   0.04    -0.02   0.03   0.00
    21   6    -0.01  -0.05  -0.03     0.01   0.12   0.10     0.00  -0.03  -0.04
    22   7    -0.01  -0.13  -0.07     0.04  -0.12   0.01    -0.02   0.04   0.01
    23   1     0.15  -0.05   0.54     0.40  -0.02   0.49    -0.11   0.01  -0.19
    24   8    -0.05   0.00  -0.02     0.06   0.03  -0.03    -0.01   0.00   0.01
    25   1     0.09   0.05   0.06    -0.01   0.00  -0.06     0.00   0.00   0.02
    26   1    -0.09   0.17   0.08     0.14  -0.15  -0.23    -0.03   0.01   0.05
    27  29     0.00   0.00   0.02    -0.01   0.01   0.00    -0.01  -0.02   0.00
    28  17     0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    779.2735               786.0465               852.0493
 Red. masses --      4.4115                 4.1390                 3.0451
 Frc consts  --      1.5784                 1.5068                 1.3025
 IR Inten    --      1.3162                 2.0094                 4.2942
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.05  -0.02     0.01  -0.01   0.00    -0.13   0.02  -0.05
     2   6     0.06   0.09   0.03    -0.01  -0.02   0.00    -0.07  -0.16   0.00
     3   1    -0.09  -0.12  -0.06     0.01   0.03   0.00    -0.15   0.33  -0.08
     4   1     0.07  -0.25   0.08    -0.01   0.04  -0.02    -0.26   0.40  -0.19
     5   1    -0.35   0.10  -0.23     0.07  -0.02   0.04     0.31  -0.06   0.18
     6   6     0.02  -0.24   0.31     0.00   0.04  -0.05     0.10   0.20   0.05
     7   8     0.13   0.01  -0.15    -0.02   0.00   0.03     0.13  -0.08  -0.03
     8   8    -0.16   0.11   0.05     0.03  -0.02  -0.01    -0.13   0.03   0.09
     9   1    -0.05   0.06  -0.35     0.01  -0.01   0.06    -0.05  -0.17  -0.21
    10   7     0.03  -0.07  -0.10    -0.01   0.02   0.02     0.08  -0.01  -0.05
    11   1    -0.16   0.07  -0.30     0.03  -0.02   0.04     0.19  -0.21   0.16
    12   1    -0.22   0.08  -0.16     0.05  -0.04   0.06     0.30  -0.06  -0.09
    13   1     0.27  -0.08  -0.02    -0.07   0.01  -0.03    -0.06   0.05  -0.02
    14   1    -0.02   0.01  -0.07    -0.10   0.02  -0.35     0.02   0.02   0.03
    15   6     0.01  -0.02   0.00     0.09  -0.11   0.00    -0.01   0.02   0.01
    16   1     0.01   0.04   0.04     0.05   0.24   0.25    -0.02  -0.04  -0.05
    17   1    -0.02   0.02  -0.01    -0.10   0.15  -0.01    -0.01  -0.03  -0.03
    18   6     0.00  -0.01  -0.01    -0.01  -0.04  -0.03    -0.02   0.00  -0.01
    19   1     0.01   0.04  -0.03     0.18   0.07   0.00     0.00   0.00   0.00
    20   8     0.02   0.01  -0.02     0.13   0.07  -0.14     0.02   0.01   0.00
    21   6    -0.01   0.02   0.07    -0.05   0.12   0.35     0.01  -0.03   0.00
    22   7     0.01   0.01  -0.01     0.03   0.09  -0.05     0.01   0.01  -0.01
    23   1    -0.02   0.01   0.02    -0.21   0.04  -0.12     0.04   0.01   0.00
    24   8    -0.02  -0.02   0.00    -0.13  -0.12  -0.02    -0.02  -0.01   0.01
    25   1    -0.05   0.00  -0.06    -0.31  -0.02  -0.35     0.03   0.00   0.03
    26   1     0.00   0.01  -0.06     0.00   0.06  -0.32    -0.01   0.03  -0.02
    27  29     0.00   0.01   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    857.5315               969.5334               973.2139
 Red. masses --      3.1632                 2.1036                 2.1655
 Frc consts  --      1.3705                 1.1650                 1.2084
 IR Inten    --      3.9082                 7.1440                20.4666
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00  -0.01    -0.12   0.05   0.07    -0.03   0.01   0.02
     2   6    -0.01  -0.02   0.00     0.02   0.02   0.16     0.00   0.00   0.03
     3   1    -0.02   0.04  -0.01    -0.47   0.38  -0.40    -0.10   0.09  -0.09
     4   1    -0.04   0.06  -0.03     0.36  -0.12  -0.03     0.08  -0.02  -0.01
     5   1     0.04  -0.01   0.02     0.16  -0.08  -0.14     0.04  -0.02  -0.03
     6   6     0.01   0.03   0.01    -0.04  -0.03  -0.03    -0.01  -0.01  -0.01
     7   8     0.02  -0.01  -0.01    -0.07   0.01   0.00    -0.01   0.00   0.00
     8   8    -0.02   0.00   0.01     0.05  -0.02  -0.04     0.01  -0.01  -0.01
     9   1    -0.01  -0.02  -0.03     0.02   0.05   0.08     0.00   0.01   0.02
    10   7     0.01   0.00  -0.01     0.12  -0.03  -0.10     0.03   0.00  -0.02
    11   1     0.03  -0.03   0.02     0.22  -0.04   0.22     0.05  -0.01   0.04
    12   1     0.04   0.00  -0.01    -0.05   0.01  -0.07     0.00   0.00  -0.01
    13   1    -0.01   0.01   0.00     0.13  -0.04  -0.12     0.03  -0.01  -0.03
    14   1    -0.13  -0.14  -0.26    -0.03   0.01  -0.06     0.18  -0.05   0.28
    15   6     0.08  -0.14  -0.05     0.00   0.02  -0.03     0.01  -0.08   0.15
    16   1     0.17   0.30   0.39    -0.07  -0.03  -0.02     0.32   0.15   0.08
    17   1     0.07   0.26   0.23     0.07   0.05   0.12    -0.33  -0.22  -0.60
    18   6     0.12   0.01   0.09     0.03   0.02   0.00    -0.12  -0.09   0.01
    19   1    -0.01   0.03   0.02     0.00  -0.01   0.02     0.03   0.09  -0.08
    20   8    -0.14  -0.11   0.00     0.01   0.00   0.00    -0.07  -0.02  -0.01
    21   6    -0.10   0.19  -0.01     0.01  -0.01   0.00    -0.04   0.05  -0.02
    22   7    -0.08  -0.05   0.03    -0.03  -0.02   0.01     0.14   0.08  -0.05
    23   1    -0.31  -0.09   0.05     0.01  -0.01   0.03    -0.06   0.05  -0.10
    24   8     0.14   0.08  -0.05    -0.01  -0.01   0.00     0.05   0.04  -0.02
    25   1    -0.24   0.00  -0.23    -0.03  -0.03   0.01     0.16   0.14  -0.06
    26   1     0.04  -0.26   0.17     0.00   0.01  -0.01     0.01  -0.09   0.08
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1066.9304              1068.3862              1091.7724
 Red. masses --      1.3778                 1.4604                 1.4159
 Frc consts  --      0.9241                 0.9821                 0.9944
 IR Inten    --      1.7890                 1.3830                47.2364
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01    -0.07  -0.05  -0.07     0.00   0.03  -0.03
     2   6    -0.01  -0.01   0.00     0.11   0.05  -0.01     0.02  -0.02   0.03
     3   1    -0.01  -0.02  -0.01     0.07   0.19   0.09     0.06  -0.06   0.05
     4   1     0.04  -0.05   0.03    -0.31   0.39  -0.20    -0.10   0.02   0.01
     5   1    -0.03   0.01  -0.03     0.27  -0.08   0.24    -0.12   0.07  -0.01
     6   6     0.00   0.01   0.00    -0.02  -0.07   0.04     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.01   0.02  -0.01    -0.01   0.00   0.00
     8   8     0.00   0.00   0.00     0.02   0.00  -0.02     0.00   0.00  -0.01
     9   1     0.00   0.00   0.00     0.01   0.04   0.01     0.00   0.01   0.01
    10   7     0.00   0.00  -0.01    -0.04   0.01   0.05     0.03  -0.01   0.00
    11   1    -0.06   0.01  -0.01     0.47  -0.06   0.09    -0.03   0.01   0.08
    12   1     0.05  -0.01  -0.02    -0.41   0.07   0.15    -0.11   0.07  -0.03
    13   1    -0.01   0.01   0.01     0.12  -0.10  -0.07    -0.23   0.06   0.00
    14   1    -0.43  -0.08  -0.16    -0.06  -0.01  -0.02     0.08   0.12  -0.15
    15   6    -0.09   0.04   0.03    -0.01   0.01   0.01    -0.05  -0.02  -0.10
    16   1     0.16   0.27   0.37     0.02   0.03   0.05     0.26   0.10   0.08
    17   1    -0.09   0.20   0.01    -0.01   0.03   0.01    -0.11  -0.10  -0.24
    18   6     0.06  -0.08   0.03     0.01  -0.01   0.00    -0.02   0.01   0.11
    19   1    -0.06  -0.16   0.03    -0.02  -0.02   0.00     0.63   0.09   0.12
    20   8     0.01   0.01   0.02     0.00   0.00   0.00     0.02   0.00   0.01
    21   6     0.03  -0.05  -0.06     0.00  -0.01  -0.01     0.00   0.00   0.00
    22   7     0.03   0.04  -0.03     0.00   0.00   0.00    -0.06  -0.01  -0.02
    23   1     0.49   0.11  -0.07     0.06   0.01  -0.01     0.20   0.04   0.23
    24   8    -0.01   0.00   0.01     0.00   0.00   0.00    -0.01  -0.01   0.01
    25   1    -0.25  -0.02  -0.32    -0.04  -0.01  -0.04     0.25   0.18   0.12
    26   1    -0.01   0.03   0.01     0.00   0.01   0.00     0.01   0.04  -0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1097.8094              1164.1337              1184.1774
 Red. masses --      1.4872                 2.0618                 2.8093
 Frc consts  --      1.0560                 1.6462                 2.3211
 IR Inten    --    166.2181               129.8832                72.8008
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.07   0.08     0.00   0.00   0.00    -0.06   0.15   0.01
     2   6    -0.06   0.06  -0.09     0.01   0.00  -0.01     0.26  -0.16  -0.08
     3   1    -0.14   0.17  -0.13    -0.01   0.00  -0.01    -0.22   0.00  -0.18
     4   1     0.24  -0.03  -0.02     0.01  -0.01   0.00     0.20  -0.19   0.08
     5   1     0.32  -0.18   0.03     0.00   0.00  -0.01    -0.34   0.16  -0.34
     6   6     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.05
     7   8     0.02   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
     8   8    -0.01   0.01   0.01     0.00   0.00   0.00    -0.03   0.02   0.04
     9   1     0.01  -0.02  -0.05     0.00   0.00  -0.01    -0.06   0.08   0.16
    10   7    -0.08   0.02   0.01    -0.01   0.00   0.00    -0.15   0.01   0.07
    11   1     0.08  -0.02  -0.21     0.02  -0.01  -0.01     0.43  -0.23  -0.09
    12   1     0.27  -0.19   0.09     0.01   0.00   0.00     0.25  -0.13   0.07
    13   1     0.61  -0.16   0.01     0.01   0.00   0.01     0.06   0.03   0.21
    14   1     0.03   0.05  -0.07     0.32  -0.02   0.30    -0.01  -0.01  -0.01
    15   6    -0.02  -0.01  -0.04     0.20   0.06   0.07    -0.01  -0.01   0.00
    16   1     0.10   0.03   0.03    -0.03   0.00  -0.02     0.00   0.00   0.00
    17   1    -0.04  -0.04  -0.09    -0.03   0.00  -0.01     0.00   0.00   0.00
    18   6    -0.01   0.01   0.04    -0.03  -0.06  -0.09     0.00   0.00   0.00
    19   1     0.25   0.04   0.05     0.22  -0.25   0.20     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.03   0.00  -0.02     0.00   0.00   0.00
    21   6     0.01   0.00   0.00    -0.02   0.03   0.00     0.00   0.00   0.00
    22   7    -0.03   0.00  -0.01    -0.16  -0.01  -0.01     0.01   0.00   0.00
    23   1     0.07   0.02   0.09     0.64   0.13   0.21    -0.01   0.00  -0.01
    24   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.10   0.07   0.06    -0.17  -0.09  -0.19     0.01   0.00   0.01
    26   1     0.01   0.03  -0.02    -0.05  -0.12   0.09     0.01   0.03  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1207.8162              1227.3137              1234.7590
 Red. masses --      1.7105                 1.2615                 1.4198
 Frc consts  --      1.4702                 1.1196                 1.2754
 IR Inten    --     27.3187                48.1389               128.3527
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00  -0.06    -0.02  -0.02   0.03
     2   6     0.00   0.00   0.00     0.01   0.03   0.08    -0.01   0.02  -0.05
     3   1    -0.01   0.00  -0.01     0.15  -0.04   0.14    -0.05   0.07  -0.03
     4   1     0.01   0.00   0.00    -0.13   0.08  -0.04     0.13  -0.02  -0.03
     5   1     0.00   0.00   0.00    -0.04   0.04   0.10     0.12  -0.07  -0.01
     6   6     0.00   0.00   0.00    -0.01  -0.05   0.01     0.03  -0.03  -0.06
     7   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.09  -0.01   0.01
     8   8     0.00   0.00   0.00    -0.02  -0.01  -0.03    -0.08   0.01  -0.01
     9   1     0.00   0.00   0.00    -0.10   0.17   0.31    -0.27   0.40   0.71
    10   7     0.00   0.00   0.00    -0.05   0.00  -0.06     0.03  -0.01   0.03
    11   1     0.00   0.00  -0.01     0.01   0.15   0.48    -0.07   0.04  -0.07
    12   1    -0.01   0.00   0.00     0.62  -0.19  -0.13    -0.20   0.10   0.01
    13   1     0.00   0.00   0.00     0.17   0.08   0.17    -0.20   0.01  -0.03
    14   1     0.21   0.45  -0.27     0.01   0.01   0.00    -0.01  -0.02   0.00
    15   6     0.09   0.16  -0.03     0.00   0.00   0.00     0.00   0.00  -0.01
    16   1     0.19   0.16   0.21     0.00   0.00   0.00     0.02   0.01   0.00
    17   1    -0.20   0.05  -0.24     0.00   0.00   0.00     0.00  -0.01   0.00
    18   6    -0.02  -0.10   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    19   1    -0.19   0.12  -0.04     0.00   0.00   0.00    -0.02   0.00   0.00
    20   8     0.01   0.01   0.01     0.00   0.00   0.00     0.03   0.00   0.01
    21   6     0.02  -0.03  -0.06     0.00   0.00   0.00     0.00   0.01  -0.01
    22   7    -0.02  -0.06   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.50  -0.14   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    24   8    -0.02  -0.03   0.03     0.00   0.00   0.00    -0.02   0.00  -0.01
    25   1    -0.08   0.07  -0.28     0.00   0.00   0.00     0.02   0.01   0.01
    26   1     0.01   0.05  -0.04     0.00   0.00   0.00    -0.10  -0.22   0.15
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1237.1806              1285.9304              1301.5211
 Red. masses --      1.3452                 1.4991                 1.5470
 Frc consts  --      1.2131                 1.4606                 1.5440
 IR Inten    --     94.4973                35.7999                31.5239
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.01     0.03   0.05  -0.06     0.00   0.00   0.00
     2   6    -0.01   0.01  -0.01    -0.08  -0.08   0.12     0.01   0.00  -0.01
     3   1    -0.01   0.02  -0.01     0.14  -0.19   0.10    -0.01   0.01   0.00
     4   1     0.03   0.00  -0.01    -0.12  -0.07   0.07     0.01   0.00   0.00
     5   1     0.04  -0.02   0.00    -0.20   0.12  -0.02     0.01  -0.01   0.00
     6   6     0.01  -0.01  -0.02     0.00   0.05   0.00     0.00   0.00   0.00
     7   8     0.03   0.00   0.00     0.02  -0.01   0.01     0.00   0.00   0.00
     8   8    -0.02   0.00   0.00    -0.01  -0.02  -0.04     0.00   0.00   0.00
     9   1    -0.07   0.11   0.20    -0.08   0.13   0.25     0.00   0.00  -0.01
    10   7     0.01   0.00   0.01     0.00   0.06  -0.03     0.00   0.00   0.00
    11   1    -0.03   0.01  -0.02     0.14  -0.27  -0.23    -0.01   0.01   0.01
    12   1    -0.06   0.03   0.00    -0.28  -0.06   0.22     0.02   0.00  -0.01
    13   1    -0.07   0.00  -0.01     0.59  -0.22  -0.24    -0.02   0.01   0.01
    14   1     0.05   0.06   0.00     0.01   0.02   0.00     0.19   0.30   0.08
    15   6     0.00   0.00   0.02     0.00   0.00   0.01    -0.10   0.01   0.14
    16   1    -0.08  -0.03   0.00    -0.01   0.00   0.00    -0.16   0.02   0.08
    17   1     0.00   0.03   0.01     0.00   0.01   0.01     0.09   0.16   0.21
    18   6     0.02   0.00  -0.01     0.00   0.00   0.00     0.06  -0.02  -0.07
    19   1     0.08   0.01   0.01     0.03   0.01   0.00     0.62   0.28  -0.02
    20   8    -0.09  -0.01  -0.02     0.00   0.00   0.00     0.01   0.01   0.01
    21   6    -0.02  -0.05   0.03     0.00   0.00   0.00     0.00  -0.04  -0.01
    22   7    -0.01   0.01  -0.01     0.00   0.00   0.00     0.01  -0.03  -0.07
    23   1     0.02   0.01   0.03    -0.01   0.00   0.01    -0.31  -0.07   0.19
    24   8     0.08  -0.01   0.04     0.00   0.00   0.00     0.01   0.03  -0.02
    25   1    -0.06  -0.04  -0.02    -0.01  -0.01  -0.01    -0.19  -0.14  -0.13
    26   1     0.32   0.71  -0.51     0.00   0.00   0.00    -0.06  -0.14   0.12
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1369.2591              1380.5926              1430.7413
 Red. masses --      1.5133                 1.5554                 1.9231
 Frc consts  --      1.6716                 1.7467                 2.3193
 IR Inten    --     35.8160                49.1471               243.7054
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.06   0.01     0.03   0.01   0.01
     2   6     0.00   0.00   0.00    -0.14   0.02  -0.08    -0.07   0.07  -0.02
     3   1     0.00   0.00   0.00     0.03  -0.22   0.00    -0.01  -0.02  -0.04
     4   1     0.00   0.00   0.00     0.05  -0.18   0.13     0.00  -0.02   0.03
     5   1     0.00   0.00   0.00    -0.04   0.06  -0.08    -0.05   0.02  -0.04
     6   6     0.00   0.00   0.00     0.01  -0.09  -0.06    -0.04   0.09   0.17
     7   8     0.00   0.00   0.00     0.02   0.01   0.01    -0.01  -0.01  -0.02
     8   8     0.00   0.00   0.00    -0.02   0.03   0.05     0.05  -0.06  -0.10
     9   1     0.00   0.00   0.00     0.02  -0.07  -0.13    -0.03   0.12   0.21
    10   7     0.00   0.00   0.00     0.03   0.00   0.02    -0.01  -0.06   0.01
    11   1     0.00   0.00   0.00     0.69  -0.12   0.56     0.57  -0.27  -0.37
    12   1     0.00   0.00   0.00    -0.08   0.06  -0.02     0.23   0.02  -0.20
    13   1     0.00   0.00   0.00    -0.04  -0.03  -0.07    -0.33   0.09   0.13
    14   1     0.48  -0.18   0.75     0.00   0.00  -0.01     0.19   0.17  -0.05
    15   6    -0.10   0.02  -0.12     0.00   0.00   0.00    -0.02  -0.03  -0.02
    16   1     0.02   0.10   0.19     0.00   0.00   0.00    -0.01   0.00   0.01
    17   1    -0.03   0.20   0.06     0.00   0.00   0.00     0.00   0.01  -0.01
    18   6     0.05  -0.05   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    19   1    -0.07   0.04  -0.03     0.00   0.00   0.00    -0.11  -0.04   0.01
    20   8     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01   0.09   0.00     0.00   0.00   0.00    -0.02  -0.04   0.03
    22   7     0.02  -0.01   0.02     0.00   0.00   0.00    -0.01   0.02   0.01
    23   1     0.00  -0.01  -0.07    -0.01   0.00   0.00     0.09   0.03  -0.05
    24   8    -0.02  -0.05   0.02     0.00   0.00   0.00     0.01   0.02  -0.02
    25   1    -0.02   0.00  -0.13     0.00   0.00   0.00    -0.01  -0.01  -0.01
    26   1     0.02   0.10  -0.07     0.00   0.00   0.00    -0.01  -0.04   0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1436.0106              1481.4536              1482.5027
 Red. masses --      1.5771                 1.4559                 1.4662
 Frc consts  --      1.9161                 1.8826                 1.8986
 IR Inten    --    117.5402                66.9746                70.4204
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.07  -0.03   0.07     0.01   0.00   0.01
     2   6     0.02  -0.02   0.00    -0.01  -0.05  -0.09     0.00   0.00  -0.01
     3   1     0.00   0.00   0.01    -0.26   0.03  -0.35    -0.03   0.01  -0.04
     4   1     0.00   0.00  -0.01    -0.27   0.37  -0.02    -0.03   0.04   0.00
     5   1     0.02  -0.01   0.01    -0.30   0.00  -0.35    -0.04   0.00  -0.03
     6   6     0.01  -0.03  -0.05    -0.03   0.03   0.10     0.00   0.00   0.01
     7   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     8   8    -0.01   0.02   0.03     0.02  -0.02  -0.05     0.00   0.00  -0.01
     9   1     0.01  -0.03  -0.06    -0.02   0.05   0.12     0.00   0.01   0.02
    10   7     0.00   0.02   0.00     0.01   0.03   0.00     0.00   0.00   0.00
    11   1    -0.17   0.08   0.12    -0.16   0.16   0.46     0.00   0.01   0.03
    12   1    -0.07  -0.01   0.06    -0.15   0.01   0.10    -0.01   0.00   0.01
    13   1     0.10  -0.03  -0.04     0.14  -0.06  -0.09     0.00   0.00   0.00
    14   1     0.57   0.52  -0.17    -0.02  -0.03   0.02     0.13   0.24  -0.20
    15   6    -0.06  -0.08  -0.04     0.00   0.01   0.00     0.00  -0.06   0.04
    16   1    -0.02   0.01   0.05    -0.02  -0.04  -0.03     0.22   0.40   0.27
    17   1     0.01   0.02  -0.01    -0.02   0.00  -0.04     0.20  -0.03   0.45
    18   6     0.03   0.00   0.01     0.01   0.00   0.01    -0.07  -0.02  -0.10
    19   1    -0.33  -0.12   0.02     0.02   0.01   0.00    -0.08  -0.04   0.01
    20   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.01  -0.01   0.01
    21   6    -0.03  -0.11   0.08     0.00  -0.01   0.01     0.03   0.08  -0.08
    22   7    -0.01   0.05   0.04     0.00   0.00   0.00    -0.01   0.02   0.01
    23   1     0.27   0.09  -0.14    -0.01   0.00   0.00     0.07   0.03  -0.03
    24   8     0.04   0.06  -0.04     0.00   0.00   0.00    -0.03  -0.05   0.03
    25   1    -0.04  -0.03  -0.02    -0.03   0.01  -0.04     0.34  -0.09   0.39
    26   1    -0.02  -0.13   0.09     0.00  -0.01   0.01     0.03   0.09  -0.10
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1499.4921              1505.7876              1554.5605
 Red. masses --      1.4823                 1.7996                 1.1270
 Frc consts  --      1.9636                 2.4041                 1.6047
 IR Inten    --     41.4096                78.1205                46.9091
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.08  -0.01     0.00   0.00   0.00     0.01   0.00  -0.04
     2   6     0.02  -0.05  -0.07     0.00   0.00   0.00     0.01  -0.03  -0.06
     3   1     0.12  -0.47   0.26     0.00   0.02  -0.01    -0.06   0.38  -0.13
     4   1     0.26  -0.25   0.02    -0.01   0.01   0.00    -0.02  -0.49   0.23
     5   1     0.58  -0.15  -0.08    -0.02   0.01   0.00    -0.13   0.18   0.63
     6   6    -0.03   0.05   0.11     0.00   0.00  -0.01    -0.01   0.02   0.05
     7   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.03  -0.03  -0.05     0.00   0.00   0.00     0.01  -0.01  -0.02
     9   1     0.01   0.01   0.06     0.00   0.00  -0.01     0.00   0.04   0.04
    10   7     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    11   1    -0.17   0.13   0.30     0.00   0.00   0.00    -0.06   0.07   0.17
    12   1    -0.12   0.02   0.05     0.00   0.00   0.00    -0.07   0.02   0.02
    13   1     0.07  -0.03  -0.06     0.01   0.00   0.00     0.04  -0.03  -0.05
    14   1    -0.01  -0.01   0.01    -0.19  -0.27   0.17    -0.01  -0.03   0.03
    15   6     0.00   0.00   0.00     0.03   0.08  -0.05     0.00   0.01  -0.01
    16   1     0.01   0.01   0.01     0.16   0.17   0.12     0.02   0.07   0.06
    17   1     0.00   0.01   0.02    -0.06   0.36   0.41     0.03  -0.09  -0.03
    18   6     0.00   0.00   0.00    -0.07  -0.08  -0.05     0.00   0.01  -0.01
    19   1     0.01   0.00   0.00     0.05   0.06  -0.02     0.01   0.01   0.00
    20   8     0.00   0.00   0.00    -0.02   0.01  -0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.05  -0.14   0.12     0.00  -0.01   0.01
    22   7     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.08  -0.03  -0.01    -0.01   0.00   0.00
    24   8     0.00   0.00   0.00     0.05   0.07  -0.05     0.00   0.00   0.00
    25   1     0.02   0.01   0.01     0.55   0.29   0.05    -0.06  -0.09   0.07
    26   1     0.00   0.00   0.00     0.00  -0.07   0.08     0.00  -0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1554.7864              1561.7942              1564.5887
 Red. masses --      1.1870                 1.0446                 1.0640
 Frc consts  --      1.6905                 1.5013                 1.5345
 IR Inten    --     52.6058                16.5052                18.8988
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.03  -0.03   0.01
     2   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.02  -0.03  -0.03
     3   1    -0.01   0.08  -0.03     0.00   0.00   0.01     0.32   0.39   0.40
     4   1     0.00  -0.10   0.05     0.01   0.01  -0.01     0.56   0.12  -0.28
     5   1    -0.03   0.04   0.13     0.00   0.00  -0.01    -0.36   0.06  -0.11
     6   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01   0.03
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
     9   1     0.00   0.01   0.01     0.00   0.00   0.00     0.02   0.00  -0.02
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    11   1    -0.01   0.01   0.03     0.00   0.00   0.00     0.03  -0.01   0.13
    12   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.07   0.01   0.03
    13   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.03  -0.01  -0.02
    14   1     0.06   0.14  -0.13     0.04   0.01   0.08     0.00   0.00   0.00
    15   6    -0.01  -0.06   0.05    -0.02   0.01   0.00     0.00   0.00   0.00
    16   1    -0.08  -0.34  -0.32     0.61  -0.03  -0.31    -0.01   0.00   0.00
    17   1    -0.15   0.44   0.18     0.30  -0.35   0.34     0.00   0.00   0.00
    18   6     0.00  -0.03   0.03    -0.04   0.01   0.02     0.00   0.00   0.00
    19   1    -0.02  -0.03   0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    20   8     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.02   0.06  -0.05     0.00  -0.01   0.01     0.00   0.00   0.00
    22   7     0.00   0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    23   1     0.06   0.02   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
    24   8    -0.02  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.28   0.45  -0.37    -0.24   0.11  -0.33     0.00   0.00   0.01
    26   1     0.00   0.05  -0.02     0.02   0.02  -0.03     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1710.5295              1722.6008              1848.1927
 Red. masses --      1.0927                 1.0967                 9.5663
 Frc consts  --      1.8837                 1.9174                19.2525
 IR Inten    --     54.0132                53.9308               705.3949
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02   0.01  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
     3   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
     4   1     0.00  -0.03   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
     5   1     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.15  -0.01   0.03
     7   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.09   0.00  -0.02
     8   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     9   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.03   0.05   0.09
    10   7     0.03   0.00  -0.07     0.00   0.00   0.00     0.01   0.00   0.00
    11   1     0.04  -0.01  -0.02     0.00   0.00   0.00     0.01  -0.01  -0.01
    12   1    -0.25  -0.41   0.51     0.01   0.02  -0.02    -0.02  -0.01   0.02
    13   1    -0.01   0.39   0.59     0.00  -0.01  -0.02    -0.04   0.02   0.01
    14   1     0.00   0.00   0.00    -0.03  -0.01  -0.02     0.00   0.03  -0.04
    15   6     0.00   0.00   0.00     0.02   0.00   0.02    -0.04   0.03  -0.04
    16   1     0.00   0.00   0.00     0.00  -0.01  -0.02    -0.02   0.02   0.01
    17   1     0.00   0.00   0.00     0.01  -0.01   0.00    -0.01   0.02  -0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.02  -0.01     0.10   0.66  -0.20    -0.03  -0.16   0.05
    20   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.39   0.00  -0.14
    21   6     0.00   0.00   0.00     0.02   0.00   0.00     0.68   0.03   0.21
    22   7     0.00   0.00   0.00    -0.04  -0.04   0.05     0.01   0.00   0.00
    23   1     0.01   0.00  -0.02     0.30  -0.02  -0.64    -0.11  -0.01   0.17
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.01  -0.02
    25   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.02   0.00   0.02
    26   1     0.00   0.00   0.00     0.00  -0.01   0.01    -0.15  -0.34   0.25
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1877.7697              3136.9559              3140.1947
 Red. masses --      9.9753                 1.0383                 1.0386
 Frc consts  --     20.7234                 6.0199                 6.0342
 IR Inten    --    268.9150                 5.9155                 4.3870
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.04  -0.03   0.01     0.00   0.00   0.00
     2   6    -0.05  -0.01  -0.04     0.00   0.01   0.00     0.00   0.00   0.00
     3   1    -0.01   0.00  -0.03    -0.49   0.02   0.40     0.00   0.00   0.00
     4   1    -0.02  -0.02   0.00    -0.13  -0.20  -0.38     0.00   0.00   0.00
     5   1     0.02  -0.01   0.01     0.19   0.58  -0.13     0.00   0.00   0.00
     6   6     0.71  -0.05   0.12     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.42   0.02  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.06   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.12   0.19   0.35     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.01  -0.01  -0.02    -0.02  -0.06   0.02     0.00   0.00   0.00
    12   1    -0.12  -0.07   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.03   0.07   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00   0.01     0.00   0.00   0.00     0.07  -0.09  -0.07
    15   6     0.01  -0.01   0.01     0.00   0.00   0.00    -0.01   0.01   0.01
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12  -0.33   0.28
    17   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.51   0.24  -0.24
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03  -0.03
    19   1    -0.03   0.07  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.08   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.15  -0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.05   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.31   0.44   0.32
    26   1     0.03   0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3148.8366              3156.5389              3209.9736
 Red. masses --      1.0843                 1.0850                 1.1028
 Frc consts  --      6.3344                 6.3694                 6.6950
 IR Inten    --      2.0015                 3.8403                10.6260
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.01   0.00    -0.05  -0.03   0.07
     2   6     0.00   0.00   0.00    -0.03  -0.07   0.02     0.00  -0.01   0.00
     3   1     0.00   0.00   0.00    -0.09   0.00   0.08     0.59  -0.03  -0.47
     4   1     0.00   0.00   0.00    -0.02  -0.02  -0.05    -0.11  -0.14  -0.25
     5   1     0.00   0.00   0.00    -0.02  -0.05   0.01     0.16   0.53  -0.10
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.34   0.89  -0.25     0.04   0.10  -0.03
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    14   1    -0.53   0.65   0.51     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.04  -0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.02  -0.07   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.12   0.06  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3215.0509              3228.6501              3234.4423
 Red. masses --      1.1034                 1.1035                 1.1040
 Frc consts  --      6.7196                 6.7776                 6.8049
 IR Inten    --     10.7110                 3.0809                 1.6803
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03  -0.07  -0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.06  -0.01   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.26   0.36   0.71     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.15   0.49  -0.12     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.02   0.07  -0.02     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.05  -0.06  -0.05     0.00   0.00   0.00    -0.03   0.04   0.03
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.09   0.19  -0.16     0.00   0.00   0.00    -0.23   0.61  -0.54
    17   1     0.63   0.31  -0.29     0.00   0.00   0.00     0.09   0.03  -0.04
    18   6    -0.07  -0.01   0.06     0.00   0.00   0.00     0.03  -0.08   0.03
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.28  -0.42  -0.29     0.00   0.00   0.00    -0.25   0.35   0.27
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3595.0858              3602.1374              3681.4553
 Red. masses --      1.0525                 1.0535                 1.0938
 Frc consts  --      8.0151                 8.0540                 8.7347
 IR Inten    --     28.3592                33.3104                37.1310
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00  -0.02   0.06     0.00   0.00   0.00    -0.02  -0.08  -0.02
    11   1     0.00   0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    12   1    -0.16  -0.42  -0.37     0.00  -0.01  -0.01     0.23   0.57   0.53
    13   1     0.17   0.68  -0.40     0.00   0.02  -0.01     0.11   0.48  -0.30
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00  -0.01  -0.02    -0.19   0.29   0.74     0.01  -0.01  -0.04
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.01   0.02  -0.05     0.00   0.01   0.00
    23   1     0.00   0.01   0.00     0.09  -0.56   0.02     0.01  -0.06   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3682.9195              3963.2834              3974.0921
 Red. masses --      1.0938                 1.0670                 1.0668
 Frc consts  --      8.7409                 9.8746                 9.9266
 IR Inten    --     68.3902               166.1595               134.0485
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00  -0.01
     9   1     0.00   0.00   0.00     0.02   0.00   0.01     0.96  -0.03   0.26
    10   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.02   0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.01   0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.12   0.19   0.52     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.02  -0.07  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.14   0.80  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00    -0.06   0.00  -0.02     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.93  -0.03   0.37    -0.02   0.00  -0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  7 and mass  14.00307
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  8 and mass  15.99491
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2407.510005365.699006087.58012
           X            0.99939  -0.01662   0.03065
           Y            0.01726   0.99963  -0.02083
           Z           -0.03030   0.02135   0.99931
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03598     0.01614     0.01423
 Rotational constants (GHZ):           0.74963     0.33635     0.29646
 Zero-point vibrational energy     609931.0 (Joules/Mol)
                                  145.77702 (Kcal/Mol)
 Warning -- explicit consideration of  27 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     30.09    48.49    61.10    76.00   104.53
          (Kelvin)            154.38   179.17   199.41   226.03   266.44
                              295.48   313.55   339.07   341.06   423.77
                              446.08   457.41   510.52   520.45   547.58
                              725.97   737.21   751.93   771.95   787.21
                              799.78   890.39   905.97   948.60  1005.62
                             1121.20  1130.94  1225.91  1233.80  1394.94
                             1400.24  1535.07  1537.17  1570.81  1579.50
                             1674.93  1703.77  1737.78  1765.83  1776.54
                             1780.02  1850.16  1872.60  1970.06  1986.36
                             2058.52  2066.10  2131.48  2132.99  2157.43
                             2166.49  2236.66  2236.99  2247.07  2251.09
                             2461.07  2478.44  2659.13  2701.69  4513.37
                             4518.03  4530.47  4541.55  4618.43  4625.74
                             4645.30  4653.64  5172.52  5182.67  5296.79
                             5298.89  5702.27  5717.82
 
 Zero-point correction=                           0.232310 (Hartree/Particle)
 Thermal correction to Energy=                    0.249463
 Thermal correction to Enthalpy=                  0.250408
 Thermal correction to Gibbs Free Energy=         0.184437
 Sum of electronic and zero-point Energies=          -2747.259790
 Sum of electronic and thermal Energies=             -2747.242637
 Sum of electronic and thermal Enthalpies=           -2747.241693
 Sum of electronic and thermal Free Energies=        -2747.307663
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.541             60.099            138.846
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.731
 Vibrational            154.763             54.137             61.994
 Vibration     1          0.593              1.986              6.545
 Vibration     2          0.594              1.983              5.599
 Vibration     3          0.595              1.980              5.141
 Vibration     4          0.596              1.976              4.709
 Vibration     5          0.599              1.967              4.080
 Vibration     6          0.606              1.943              3.317
 Vibration     7          0.610              1.928              3.029
 Vibration     8          0.614              1.915              2.823
 Vibration     9          0.621              1.895              2.584
 Vibration    10          0.631              1.860              2.275
 Vibration    11          0.640              1.832              2.084
 Vibration    12          0.646              1.814              1.976
 Vibration    13          0.655              1.786              1.835
 Vibration    14          0.656              1.784              1.825
 Vibration    15          0.689              1.684              1.448
 Vibration    16          0.699              1.655              1.362
 Vibration    17          0.704              1.639              1.321
 Vibration    18          0.731              1.565              1.145
 Vibration    19          0.736              1.551              1.115
 Vibration    20          0.750              1.512              1.037
 Vibration    21          0.860              1.240              0.647
 Vibration    22          0.867              1.223              0.628
 Vibration    23          0.878              1.200              0.604
 Vibration    24          0.892              1.169              0.573
 Vibration    25          0.902              1.146              0.550
 Vibration    26          0.911              1.127              0.532
 Vibration    27          0.979              0.992              0.418
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.146203D-84        -84.835043       -195.339904
 Total V=0       0.104743D+23         22.020126         50.703213
 Vib (Bot)       0.127778D-99        -99.893543       -230.013382
 Vib (Bot)    1  0.990335D+01          0.995782          2.292873
 Vib (Bot)    2  0.614211D+01          0.788318          1.815169
 Vib (Bot)    3  0.487136D+01          0.687650          1.583373
 Vib (Bot)    4  0.391234D+01          0.592436          1.364135
 Vib (Bot)    5  0.283776D+01          0.452975          1.043014
 Vib (Bot)    6  0.190987D+01          0.281004          0.647036
 Vib (Bot)    7  0.163928D+01          0.214653          0.494256
 Vib (Bot)    8  0.146768D+01          0.166633          0.383686
 Vib (Bot)    9  0.128800D+01          0.109915          0.253088
 Vib (Bot)   10  0.108262D+01          0.034475          0.079381
 Vib (Bot)   11  0.968913D+00         -0.013715         -0.031581
 Vib (Bot)   12  0.908430D+00         -0.041709         -0.096038
 Vib (Bot)   13  0.833668D+00         -0.079007         -0.181920
 Vib (Bot)   14  0.828275D+00         -0.081826         -0.188410
 Vib (Bot)   15  0.647663D+00         -0.188651         -0.434385
 Vib (Bot)   16  0.609880D+00         -0.214755         -0.494492
 Vib (Bot)   17  0.592028D+00         -0.227658         -0.524202
 Vib (Bot)   18  0.518323D+00         -0.285399         -0.657156
 Vib (Bot)   19  0.506118D+00         -0.295748         -0.680985
 Vib (Bot)   20  0.474870D+00         -0.323425         -0.744714
 Vib (Bot)   21  0.324398D+00         -0.488922         -1.125784
 Vib (Bot)   22  0.317215D+00         -0.498647         -1.148176
 Vib (Bot)   23  0.308113D+00         -0.511290         -1.177289
 Vib (Bot)   24  0.296260D+00         -0.528326         -1.216516
 Vib (Bot)   25  0.287610D+00         -0.541197         -1.246151
 Vib (Bot)   26  0.280722D+00         -0.551724         -1.270390
 Vib (Bot)   27  0.236594D+00         -0.625996         -1.441409
 Vib (V=0)       0.915431D+07          6.961625         16.029735
 Vib (V=0)    1  0.104160D+02          1.017700          2.343340
 Vib (V=0)    2  0.666243D+01          0.823633          1.896485
 Vib (V=0)    3  0.539695D+01          0.732149          1.685834
 Vib (V=0)    4  0.444416D+01          0.647790          1.491591
 Vib (V=0)    5  0.338147D+01          0.529106          1.218310
 Vib (V=0)    6  0.247424D+01          0.393441          0.905932
 Vib (V=0)    7  0.221384D+01          0.345145          0.794727
 Vib (V=0)    8  0.205052D+01          0.311863          0.718091
 Vib (V=0)    9  0.188164D+01          0.274537          0.632145
 Vib (V=0)   10  0.169250D+01          0.228529          0.526207
 Vib (V=0)   11  0.159032D+01          0.201484          0.463934
 Vib (V=0)   12  0.153694D+01          0.186657          0.429793
 Vib (V=0)   13  0.147211D+01          0.167941          0.386698
 Vib (V=0)   14  0.146749D+01          0.166575          0.383554
 Vib (V=0)   15  0.131821D+01          0.119985          0.276275
 Vib (V=0)   16  0.128864D+01          0.110132          0.253588
 Vib (V=0)   17  0.127492D+01          0.105482          0.242881
 Vib (V=0)   18  0.122018D+01          0.086424          0.198998
 Vib (V=0)   19  0.121145D+01          0.083304          0.191815
 Vib (V=0)   20  0.118957D+01          0.075389          0.173589
 Vib (V=0)   21  0.109602D+01          0.039817          0.091681
 Vib (V=0)   22  0.109214D+01          0.038277          0.088136
 Vib (V=0)   23  0.108731D+01          0.036354          0.083707
 Vib (V=0)   24  0.108118D+01          0.033898          0.078053
 Vib (V=0)   25  0.107682D+01          0.032142          0.074011
 Vib (V=0)   26  0.107342D+01          0.030768          0.070845
 Vib (V=0)   27  0.105315D+01          0.022491          0.051787
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.317443D+07          6.501666         14.970639
 
                                                    Alanine_RR_Cis_Neu_CuCl_noPCM
                                                             IR Spectrum
 
     33       33 33      33333333                                    1111111111111111111111111111                                    
     99       66 65      22221111                                    88775555544444333222221100009988776666555555333332222211111     
     76       88 09      32115443                                    7421665509883386083320869966775587953154321086511933108532075432
     43       31 25      49507907                                    8831525569316119267578448287308269990967732512580576855795733241
 
     XX       XX XX      XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX       X                                                      XXXX    X XXXX    XX  XXX             XX X                      
     XX                                                              XX          XX    XX   XX             X                         
     XX                                                              XX           X     X   XX                                       
      X                                                              XX           X          X                                       
                                                                     XX           X                                                  
                                                                     XX           X                                                  
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000596   -0.000000790    0.000000360
      2        6          -0.000001135    0.000001580    0.000000569
      3        1          -0.000000335   -0.000000164   -0.000000795
      4        1          -0.000000335    0.000000753   -0.000000072
      5        1           0.000000152    0.000000795    0.000000621
      6        6           0.000002232   -0.000003317    0.000001008
      7        8          -0.000002118    0.000001902    0.000000136
      8        8           0.000000750    0.000001484   -0.000000332
      9        1          -0.000000317   -0.000000522    0.000000808
     10        7          -0.000009117    0.000001804   -0.000011843
     11        1           0.000001792    0.000000123   -0.000000284
     12        1          -0.000001387    0.000001420   -0.000001438
     13        1          -0.000000940    0.000000159   -0.000000073
     14        1          -0.000000008   -0.000000279   -0.000000361
     15        6           0.000000296    0.000000911   -0.000000326
     16        1           0.000000141   -0.000000091   -0.000000887
     17        1          -0.000000414   -0.000000744    0.000000001
     18        6           0.000000161   -0.000000775    0.000001131
     19        1           0.000000281    0.000000005    0.000000023
     20        8           0.000002533    0.000002754    0.000002404
     21        6           0.000000362   -0.000000046    0.000001732
     22        7           0.000001266   -0.000001957   -0.000000618
     23        1          -0.000000627    0.000000883   -0.000000945
     24        8          -0.000000113    0.000000106   -0.000000625
     25        1           0.000000184   -0.000000266   -0.000000064
     26        1           0.000000503    0.000000501    0.000000013
     27       29           0.000007576   -0.000008235    0.000007196
     28       17          -0.000001978    0.000002006    0.000002662
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011843 RMS     0.000002445
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul 22 21:26:29 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0288\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\22-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) Opt=(modredundant,CalcAll)\\Alanine_RR_Cis_Neu_CuCl_n
 oPCM\\1,2\C,-2.7081993436,0.5999311101,2.1199191917\C,-3.9673950069,0.
 8606567565,1.3004630567\H,-2.4706379465,-0.4590579415,2.1818153514\H,-
 2.8623741847,0.9339418549,3.1407457439\H,-1.8466569468,1.1235442637,1.
 7136064677\C,-3.8467620515,0.4920994993,-0.1753202707\O,-4.3673964664,
 1.1596851657,-1.0380335947\O,-3.1943993553,-0.5969293828,-0.5013553393
 \H,-2.806819641,-1.0556400915,0.2439663137\N,-4.421342326,2.2592413665
 ,1.3748731298\H,-4.7896476731,0.2535654005,1.6782141537\H,-4.865808613
 6,2.4197999817,2.2679981291\H,-3.6372940445,2.8957130139,1.3047733045\
 H,-7.2663461215,4.9986329195,-2.1412310225\C,-6.4921207512,4.29300857,
 -2.4420609383\H,-7.3562721545,3.8475357759,-4.3549111706\H,-6.28974525
 2,5.2209559318,-4.4101280146\C,-6.422282293,4.2383560153,-3.9654032197
 \H,-6.5553647195,2.2327283512,-2.4492939064\O,-4.7525014904,4.26944250
 52,-0.7978177229\C,-5.2127122527,4.8023960485,-1.7884843939\N,-6.80726
 47223,2.9953226497,-1.8333462733\H,-7.792297121,2.8955818691,-1.632437
 7283\O,-4.6178065547,5.8555622742,-2.2743900022\H,-5.6113333054,3.5976
 627691,-4.3014530835\H,-5.0287565054,6.2092021573,-3.0642015396\Cu,-5.
 7769794703,2.6287791453,-0.1017311926\Cl,-7.4334336864,1.6011920206,0.
 936944571\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.4921007\S2=0.75
 331\S2-1=0.\S2A=0.750008\RMSD=6.941e-09\RMSF=2.445e-06\ZeroPoint=0.232
 3105\Thermal=0.2494634\Dipole=1.2028379,1.1575085,-1.0864547\DipoleDer
 iv=0.0406672,0.0529892,0.003472,0.0824542,0.0151098,-0.0105351,-0.0291
 535,-0.0186941,-0.0042511,0.2242098,-0.0797699,0.100539,-0.2528198,0.4
 277976,-0.0287655,0.0205856,0.0518581,-0.0197166,0.0256744,0.0251002,-
 0.0302631,0.0487357,-0.1054189,-0.0114946,-0.0107016,-0.0409074,0.0898
 781,0.0522171,0.0266614,0.0339609,0.0010765,0.0764209,-0.0709161,0.008
 6358,-0.0368121,-0.0238708,-0.0088743,-0.0269451,0.0033431,-0.0664635,
 0.0286183,0.0436372,0.0512859,0.0635647,0.030513,0.9267585,-0.8220842,
 0.1284096,-0.919628,1.6297111,-0.1431418,0.261127,-0.1779904,1.1983858
 ,-0.8114337,0.5169065,-0.1679527,0.5393172,-0.9969747,0.2359408,-0.351
 0702,0.3777409,-0.9666632,-0.7156506,0.5090561,-0.0262124,0.5997472,-1
 .2117284,-0.0025261,0.1313462,-0.2397037,-0.3926849,0.3722432,-0.05002
 64,0.0064831,-0.0507918,0.4392328,0.0293494,0.004807,0.0333169,0.28352
 64,-0.5806524,0.2318858,-0.2656492,0.271838,-0.5130155,0.0755874,-0.24
 87138,0.0591106,-0.4885125,0.0577921,-0.0331132,-0.0034209,-0.0048257,
 0.0381886,-0.045103,-0.0092571,-0.013771,0.053169,0.2801232,-0.0331797
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 KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE,
 AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE.
     -- THE THOMAS COVENANT CHRONICLES
 Job cpu time:       7 days 14 hours 39 minutes 42.4 seconds.
 File lengths (MBytes):  RWF=   1112 Int=      0 D2E=      0 Chk=     17 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul 22 21:26:30 2021.
